NovoMag Database

Material:

Al(FeS₂)₂

ID:

MMD-2332

Explore database:

Compounds with the same formula: Al(FeS₂)₂ (2 entries found)

Compounds with the same elements: Al-Fe-S (4 entries found)

Space group:

Crystal system	orthorhombic
Space group number	74
Hermann-Mauguin	Imma
Hall	-I 2b 2
Point group	mmm

Structure data:

Normalized formula	Al(FeS₂)₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	28
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	6.9474
b (Å)	6.9882
c (Å)	9.5508
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	463.689
Density (g/cm³)	3.824

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-491.8 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Al(FeS₂)₂	2 entries found
Compounds with the same elements: Al-Fe-S	4 entries found
Binary compounds in Al-Fe system	10 entries found
Binary compounds in Al-S system	No entries found
Binary compounds in Fe-S system	45 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	19.93 μ_B/cell
Averaged magnetic moment	0.71 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.50 T (= 397.9 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	3.77 MJ/m³ (= 10.91 meV/cell)
Magnetic anisotropy constant, K^b-c	1.19 MJ/m³ (= 3.45 meV/cell)
Magnetic anisotropy constant, K^b-a	-2.58 MJ/m³ (= -7.46 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	4.36

Atomic positions (fractional coordinates) and site-specific magnetic data:

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Al	4a	0.500000	0.000000	0.500000	0.04	.	.
2	Al	4a	0.000000	0.000000	0.000000	0.04	.	.
3	Al	4a	0.000000	0.500000	0.000000	0.04	.	.
4	Al	4a	0.500000	0.500000	0.500000	0.04	.	.
5	Fe	4c	0.750000	0.750000	0.750000	1.05	.	.
6	Fe	4c	0.500000	0.500000	0.000000	3.23	.	.
7	Fe	4c	0.250000	0.750000	0.750000	1.05	.	.
8	Fe	4c	0.500000	0.000000	0.000000	3.23	.	.
9	Fe	4b	0.250000	0.250000	0.250000	1.05	.	.
10	Fe	4b	0.000000	0.000000	0.500000	3.23	.	.
11	Fe	4b	0.750000	0.250000	0.250000	1.05	.	.
12	Fe	4b	0.000000	0.500000	0.500000	3.23	.	.
13	S	8h	0.500000	0.968336	0.747771	0.06	.	.
14	S	8h	0.256445	0.250000	0.491218	0.09	.	.
15	S	8h	0.500000	0.531664	0.747771	0.06	.	.
16	S	8h	0.256445	0.750000	0.508782	0.09	.	.
17	S	8h	0.000000	0.968336	0.752229	0.06	.	.
18	S	8h	0.243555	0.250000	0.008782	0.09	.	.
19	S	8h	0.243555	0.750000	0.991218	0.09	.	.
20	S	8h	0.000000	0.531664	0.752229	0.06	.	.
21	S	8i	0.000000	0.468336	0.247771	0.06	.	.
22	S	8i	0.756445	0.750000	0.991218	0.09	.	.
23	S	8i	0.000000	0.031664	0.247771	0.06	.	.
24	S	8i	0.756445	0.250000	0.008782	0.09	.	.
25	S	8i	0.500000	0.468336	0.252229	0.06	.	.
26	S	8i	0.743555	0.750000	0.508782	0.09	.	.
27	S	8i	0.743555	0.250000	0.491218	0.09	.	.
28	S	8i	0.500000	0.031664	0.252229	0.06	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Al	4a	2	Al	4a	5.91	.
1	Al	4a	3	Al	4a	6.86	.
1	Al	4a	4	Al	4a	3.49	.
1	Al	4a	5	Fe	4c	3.43	.
1	Al	4a	6	Fe	4c	5.92	.
1	Al	4a	7	Fe	4c	3.43	.
1	Al	4a	8	Fe	4c	4.78	.
1	Al	4a	9	Fe	4b	3.43	.
1	Al	4a	10	Fe	4b	3.47	.
1	Al	4a	11	Fe	4b	3.43	.
1	Al	4a	12	Fe	4b	4.93	.
1	Al	4a	13	S	8h	2.38	.
1	Al	4a	14	S	8h	2.43	.
1	Al	4a	15	S	8h	4.04	.
1	Al	4a	16	S	8h	2.43	.
1	Al	4a	17	S	8h	4.23	.
1	Al	4a	18	S	8h	5.31	.
1	Al	4a	19	S	8h	5.31	.
1	Al	4a	20	S	8h	5.35	.
1	Al	4a	21	S	8i	5.35	.
1	Al	4a	22	S	8i	5.31	.
1	Al	4a	23	S	8i	4.23	.
1	Al	4a	24	S	8i	5.31	.
1	Al	4a	25	S	8i	4.04	.
1	Al	4a	26	S	8i	2.43	.
1	Al	4a	27	S	8i	2.43	.
1	Al	4a	28	S	8i	2.38	.
2	Al	4a	3	Al	4a	3.49	.
2	Al	4a	4	Al	4a	6.86	.
2	Al	4a	5	Fe	4c	3.43	.
2	Al	4a	6	Fe	4c	4.93	.
2	Al	4a	7	Fe	4c	3.43	.
2	Al	4a	8	Fe	4c	3.47	.
2	Al	4a	9	Fe	4b	3.43	.
2	Al	4a	10	Fe	4b	4.78	.
2	Al	4a	11	Fe	4b	3.43	.
2	Al	4a	12	Fe	4b	5.92	.
2	Al	4a	13	S	8h	4.23	.
2	Al	4a	14	S	8h	5.31	.
2	Al	4a	15	S	8h	5.35	.
2	Al	4a	16	S	8h	5.31	.
2	Al	4a	17	S	8h	2.38	.
2	Al	4a	18	S	8h	2.43	.
2	Al	4a	19	S	8h	2.43	.
2	Al	4a	20	S	8h	4.04	.
2	Al	4a	21	S	8i	4.04	.
2	Al	4a	22	S	8i	2.43	.
2	Al	4a	23	S	8i	2.38	.
2	Al	4a	24	S	8i	2.43	.
2	Al	4a	25	S	8i	5.35	.
2	Al	4a	26	S	8i	5.31	.
2	Al	4a	27	S	8i	5.31	.
2	Al	4a	28	S	8i	4.23	.
3	Al	4a	4	Al	4a	5.91	.
3	Al	4a	5	Fe	4c	3.43	.
3	Al	4a	6	Fe	4c	3.47	.
3	Al	4a	7	Fe	4c	3.43	.
3	Al	4a	8	Fe	4c	4.93	.
3	Al	4a	9	Fe	4b	3.43	.
3	Al	4a	10	Fe	4b	5.92	.
3	Al	4a	11	Fe	4b	3.43	.
3	Al	4a	12	Fe	4b	4.78	.
3	Al	4a	13	S	8h	5.35	.
3	Al	4a	14	S	8h	5.31	.
3	Al	4a	15	S	8h	4.23	.
3	Al	4a	16	S	8h	5.31	.
3	Al	4a	17	S	8h	4.04	.
3	Al	4a	18	S	8h	2.43	.
3	Al	4a	19	S	8h	2.43	.
3	Al	4a	20	S	8h	2.38	.
3	Al	4a	21	S	8i	2.38	.
3	Al	4a	22	S	8i	2.43	.
3	Al	4a	23	S	8i	4.04	.
3	Al	4a	24	S	8i	2.43	.
3	Al	4a	25	S	8i	4.23	.
3	Al	4a	26	S	8i	5.31	.
3	Al	4a	27	S	8i	5.31	.
3	Al	4a	28	S	8i	5.35	.
4	Al	4a	5	Fe	4c	3.43	.
4	Al	4a	6	Fe	4c	4.78	.
4	Al	4a	7	Fe	4c	3.43	.
4	Al	4a	8	Fe	4c	5.92	.
4	Al	4a	9	Fe	4b	3.43	.
4	Al	4a	10	Fe	4b	4.93	.
4	Al	4a	11	Fe	4b	3.43	.
4	Al	4a	12	Fe	4b	3.47	.
4	Al	4a	13	S	8h	4.04	.
4	Al	4a	14	S	8h	2.43	.
4	Al	4a	15	S	8h	2.38	.
4	Al	4a	16	S	8h	2.43	.
4	Al	4a	17	S	8h	5.35	.
4	Al	4a	18	S	8h	5.31	.
4	Al	4a	19	S	8h	5.31	.
4	Al	4a	20	S	8h	4.23	.
4	Al	4a	21	S	8i	4.23	.
4	Al	4a	22	S	8i	5.31	.
4	Al	4a	23	S	8i	5.35	.
4	Al	4a	24	S	8i	5.31	.
4	Al	4a	25	S	8i	2.38	.
4	Al	4a	26	S	8i	2.43	.
4	Al	4a	27	S	8i	2.43	.
4	Al	4a	28	S	8i	4.04	.
5	Fe	4c	6	Fe	4c	3.43	.
5	Fe	4c	7	Fe	4c	3.47	.
5	Fe	4c	8	Fe	4c	3.43	.
5	Fe	4c	9	Fe	4b	6.86	.
5	Fe	4c	10	Fe	4b	3.43	.
5	Fe	4c	11	Fe	4b	5.92	.
5	Fe	4c	12	Fe	4b	3.43	.
5	Fe	4c	13	S	8h	2.31	.
5	Fe	4c	14	S	8h	5.48	.
5	Fe	4c	15	S	8h	2.31	.
5	Fe	4c	16	S	8h	4.13	.
5	Fe	4c	17	S	8h	2.31	.
5	Fe	4c	18	S	8h	5.48	.
5	Fe	4c	19	S	8h	4.13	.
5	Fe	4c	20	S	8h	2.31	.
5	Fe	4c	21	S	8i	5.43	.
5	Fe	4c	22	S	8i	2.30	.
5	Fe	4c	23	S	8i	5.43	.
5	Fe	4c	24	S	8i	4.28	.
5	Fe	4c	25	S	8i	5.43	.
5	Fe	4c	26	S	8i	2.30	.
5	Fe	4c	27	S	8i	4.28	.
5	Fe	4c	28	S	8i	5.43	.
6	Fe	4c	7	Fe	4c	3.43	.
6	Fe	4c	8	Fe	4c	3.49	.
6	Fe	4c	9	Fe	4b	3.43	.
6	Fe	4c	10	Fe	4b	6.86	.
6	Fe	4c	11	Fe	4b	3.43	.
6	Fe	4c	12	Fe	4b	5.91	.
6	Fe	4c	13	S	8h	4.06	.
6	Fe	4c	14	S	8h	5.28	.
6	Fe	4c	15	S	8h	2.42	.
6	Fe	4c	16	S	8h	5.28	.
6	Fe	4c	17	S	8h	5.33	.
6	Fe	4c	18	S	8h	2.50	.
6	Fe	4c	19	S	8h	2.50	.
6	Fe	4c	20	S	8h	4.21	.
6	Fe	4c	21	S	8i	4.21	.
6	Fe	4c	22	S	8i	2.50	.
6	Fe	4c	23	S	8i	5.33	.
6	Fe	4c	24	S	8i	2.50	.
6	Fe	4c	25	S	8i	2.42	.
6	Fe	4c	26	S	8i	5.28	.
6	Fe	4c	27	S	8i	5.28	.
6	Fe	4c	28	S	8i	4.06	.
7	Fe	4c	8	Fe	4c	3.43	.
7	Fe	4c	9	Fe	4b	5.92	.
7	Fe	4c	10	Fe	4b	3.43	.
7	Fe	4c	11	Fe	4b	6.86	.
7	Fe	4c	12	Fe	4b	3.43	.
7	Fe	4c	13	S	8h	2.31	.
7	Fe	4c	14	S	8h	4.28	.
7	Fe	4c	15	S	8h	2.31	.
7	Fe	4c	16	S	8h	2.30	.
7	Fe	4c	17	S	8h	2.31	.
7	Fe	4c	18	S	8h	4.28	.
7	Fe	4c	19	S	8h	2.30	.
7	Fe	4c	20	S	8h	2.31	.
7	Fe	4c	21	S	8i	5.43	.
7	Fe	4c	22	S	8i	4.13	.
7	Fe	4c	23	S	8i	5.43	.
7	Fe	4c	24	S	8i	5.48	.
7	Fe	4c	25	S	8i	5.43	.
7	Fe	4c	26	S	8i	4.13	.
7	Fe	4c	27	S	8i	5.48	.
7	Fe	4c	28	S	8i	5.43	.
8	Fe	4c	9	Fe	4b	3.43	.
8	Fe	4c	10	Fe	4b	5.91	.
8	Fe	4c	11	Fe	4b	3.43	.
8	Fe	4c	12	Fe	4b	6.86	.
8	Fe	4c	13	S	8h	2.42	.
8	Fe	4c	14	S	8h	5.28	.
8	Fe	4c	15	S	8h	4.06	.
8	Fe	4c	16	S	8h	5.28	.
8	Fe	4c	17	S	8h	4.21	.
8	Fe	4c	18	S	8h	2.50	.
8	Fe	4c	19	S	8h	2.50	.
8	Fe	4c	20	S	8h	5.33	.
8	Fe	4c	21	S	8i	5.33	.
8	Fe	4c	22	S	8i	2.50	.
8	Fe	4c	23	S	8i	4.21	.
8	Fe	4c	24	S	8i	2.50	.
8	Fe	4c	25	S	8i	4.06	.
8	Fe	4c	26	S	8i	5.28	.
8	Fe	4c	27	S	8i	5.28	.
8	Fe	4c	28	S	8i	2.42	.
9	Fe	4b	10	Fe	4b	3.43	.
9	Fe	4b	11	Fe	4b	3.47	.
9	Fe	4b	12	Fe	4b	3.43	.
9	Fe	4b	13	S	8h	5.43	.
9	Fe	4b	14	S	8h	2.30	.
9	Fe	4b	15	S	8h	5.43	.
9	Fe	4b	16	S	8h	4.28	.
9	Fe	4b	17	S	8h	5.43	.
9	Fe	4b	18	S	8h	2.30	.
9	Fe	4b	19	S	8h	4.28	.
9	Fe	4b	20	S	8h	5.43	.
9	Fe	4b	21	S	8i	2.31	.
9	Fe	4b	22	S	8i	5.48	.
9	Fe	4b	23	S	8i	2.31	.
9	Fe	4b	24	S	8i	4.13	.
9	Fe	4b	25	S	8i	2.31	.
9	Fe	4b	26	S	8i	5.48	.
9	Fe	4b	27	S	8i	4.13	.
9	Fe	4b	28	S	8i	2.31	.
10	Fe	4b	11	Fe	4b	3.43	.
10	Fe	4b	12	Fe	4b	3.49	.
10	Fe	4b	13	S	8h	4.21	.
10	Fe	4b	14	S	8h	2.50	.
10	Fe	4b	15	S	8h	5.33	.
10	Fe	4b	16	S	8h	2.50	.
10	Fe	4b	17	S	8h	2.42	.
10	Fe	4b	18	S	8h	5.28	.
10	Fe	4b	19	S	8h	5.28	.
10	Fe	4b	20	S	8h	4.06	.
10	Fe	4b	21	S	8i	4.06	.
10	Fe	4b	22	S	8i	5.28	.
10	Fe	4b	23	S	8i	2.42	.
10	Fe	4b	24	S	8i	5.28	.
10	Fe	4b	25	S	8i	5.33	.
10	Fe	4b	26	S	8i	2.50	.
10	Fe	4b	27	S	8i	2.50	.
10	Fe	4b	28	S	8i	4.21	.
11	Fe	4b	12	Fe	4b	3.43	.
11	Fe	4b	13	S	8h	5.43	.
11	Fe	4b	14	S	8h	4.13	.
11	Fe	4b	15	S	8h	5.43	.
11	Fe	4b	16	S	8h	5.48	.
11	Fe	4b	17	S	8h	5.43	.
11	Fe	4b	18	S	8h	4.13	.
11	Fe	4b	19	S	8h	5.48	.
11	Fe	4b	20	S	8h	5.43	.
11	Fe	4b	21	S	8i	2.31	.
11	Fe	4b	22	S	8i	4.28	.
11	Fe	4b	23	S	8i	2.31	.
11	Fe	4b	24	S	8i	2.30	.
11	Fe	4b	25	S	8i	2.31	.
11	Fe	4b	26	S	8i	4.28	.
11	Fe	4b	27	S	8i	2.30	.
11	Fe	4b	28	S	8i	2.31	.
12	Fe	4b	13	S	8h	5.33	.
12	Fe	4b	14	S	8h	2.50	.
12	Fe	4b	15	S	8h	4.21	.
12	Fe	4b	16	S	8h	2.50	.
12	Fe	4b	17	S	8h	4.06	.
12	Fe	4b	18	S	8h	5.28	.
12	Fe	4b	19	S	8h	5.28	.
12	Fe	4b	20	S	8h	2.42	.
12	Fe	4b	21	S	8i	2.42	.
12	Fe	4b	22	S	8i	5.28	.
12	Fe	4b	23	S	8i	4.06	.
12	Fe	4b	24	S	8i	5.28	.
12	Fe	4b	25	S	8i	4.21	.
12	Fe	4b	26	S	8i	2.50	.
12	Fe	4b	27	S	8i	2.50	.
12	Fe	4b	28	S	8i	5.33	.
13	S	8h	14	S	8h	3.57	.
13	S	8h	15	S	8h	3.05	.
13	S	8h	16	S	8h	3.23	.
13	S	8h	17	S	8h	3.47	.
13	S	8h	18	S	8h	3.64	.
13	S	8h	19	S	8h	3.30	.
13	S	8h	20	S	8h	4.62	.
13	S	8h	21	S	8i	6.86	.
13	S	8h	22	S	8i	3.30	.
13	S	8h	23	S	8i	5.92	.
13	S	8h	24	S	8i	3.64	.
13	S	8h	25	S	8i	5.88	.
13	S	8h	26	S	8i	3.23	.
13	S	8h	27	S	8i	3.57	.
13	S	8h	28	S	8i	4.75	.
14	S	8h	15	S	8h	3.57	.
14	S	8h	16	S	8h	3.50	.
14	S	8h	17	S	8h	3.64	.
14	S	8h	18	S	8h	4.61	.
14	S	8h	19	S	8h	5.92	.
14	S	8h	20	S	8h	3.64	.
14	S	8h	21	S	8i	3.30	.
14	S	8h	22	S	8i	6.86	.
14	S	8h	23	S	8i	3.30	.
14	S	8h	24	S	8i	5.77	.
14	S	8h	25	S	8i	3.23	.
14	S	8h	26	S	8i	4.87	.
14	S	8h	27	S	8i	3.38	.
14	S	8h	28	S	8i	3.23	.
15	S	8h	16	S	8h	3.23	.
15	S	8h	17	S	8h	4.62	.
15	S	8h	18	S	8h	3.64	.
15	S	8h	19	S	8h	3.30	.
15	S	8h	20	S	8h	3.47	.
15	S	8h	21	S	8i	5.92	.
15	S	8h	22	S	8i	3.30	.
15	S	8h	23	S	8i	6.86	.
15	S	8h	24	S	8i	3.64	.
15	S	8h	25	S	8i	4.75	.
15	S	8h	26	S	8i	3.23	.
15	S	8h	27	S	8i	3.57	.
15	S	8h	28	S	8i	5.88	.
16	S	8h	17	S	8h	3.30	.
16	S	8h	18	S	8h	5.92	.
16	S	8h	19	S	8h	4.61	.
16	S	8h	20	S	8h	3.30	.
16	S	8h	21	S	8i	3.64	.
16	S	8h	22	S	8i	5.77	.
16	S	8h	23	S	8i	3.64	.
16	S	8h	24	S	8i	6.86	.
16	S	8h	25	S	8i	3.57	.
16	S	8h	26	S	8i	3.38	.
16	S	8h	27	S	8i	4.87	.
16	S	8h	28	S	8i	3.57	.
17	S	8h	18	S	8h	3.57	.
17	S	8h	19	S	8h	3.23	.
17	S	8h	20	S	8h	3.05	.
17	S	8h	21	S	8i	5.88	.
17	S	8h	22	S	8i	3.23	.
17	S	8h	23	S	8i	4.75	.
17	S	8h	24	S	8i	3.57	.
17	S	8h	25	S	8i	6.86	.
17	S	8h	26	S	8i	3.30	.
17	S	8h	27	S	8i	3.64	.
17	S	8h	28	S	8i	5.92	.
18	S	8h	19	S	8h	3.50	.
18	S	8h	20	S	8h	3.57	.
18	S	8h	21	S	8i	3.23	.
18	S	8h	22	S	8i	4.87	.
18	S	8h	23	S	8i	3.23	.
18	S	8h	24	S	8i	3.38	.
18	S	8h	25	S	8i	3.30	.
18	S	8h	26	S	8i	6.86	.
18	S	8h	27	S	8i	5.77	.
18	S	8h	28	S	8i	3.30	.
19	S	8h	20	S	8h	3.23	.
19	S	8h	21	S	8i	3.57	.
19	S	8h	22	S	8i	3.38	.
19	S	8h	23	S	8i	3.57	.
19	S	8h	24	S	8i	4.87	.
19	S	8h	25	S	8i	3.64	.
19	S	8h	26	S	8i	5.77	.
19	S	8h	27	S	8i	6.86	.
19	S	8h	28	S	8i	3.64	.
20	S	8h	21	S	8i	4.75	.
20	S	8h	22	S	8i	3.23	.
20	S	8h	23	S	8i	5.88	.
20	S	8h	24	S	8i	3.57	.
20	S	8h	25	S	8i	5.92	.
20	S	8h	26	S	8i	3.30	.
20	S	8h	27	S	8i	3.64	.
20	S	8h	28	S	8i	6.86	.
21	S	8i	22	S	8i	3.57	.
21	S	8i	23	S	8i	3.05	.
21	S	8i	24	S	8i	3.23	.
21	S	8i	25	S	8i	3.47	.
21	S	8i	26	S	8i	3.64	.
21	S	8i	27	S	8i	3.30	.
21	S	8i	28	S	8i	4.62	.
22	S	8i	23	S	8i	3.57	.
22	S	8i	24	S	8i	3.50	.
22	S	8i	25	S	8i	3.64	.
22	S	8i	26	S	8i	4.61	.
22	S	8i	27	S	8i	5.92	.
22	S	8i	28	S	8i	3.64	.
23	S	8i	24	S	8i	3.23	.
23	S	8i	25	S	8i	4.62	.
23	S	8i	26	S	8i	3.64	.
23	S	8i	27	S	8i	3.30	.
23	S	8i	28	S	8i	3.47	.
24	S	8i	25	S	8i	3.30	.
24	S	8i	26	S	8i	5.92	.
24	S	8i	27	S	8i	4.61	.
24	S	8i	28	S	8i	3.30	.
25	S	8i	26	S	8i	3.57	.
25	S	8i	27	S	8i	3.23	.
25	S	8i	28	S	8i	3.05	.
26	S	8i	27	S	8i	3.50	.
26	S	8i	28	S	8i	3.57	.
27	S	8i	28	S	8i	3.23	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (10, 8, 6) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Al(FeS2)2

ID:

MMD-2332

Explore database:

Compounds with the same formula: Al(FeS2)2 (2 entries found)

Compounds with the same elements: Al-Fe-S (4 entries found)

Space group:

Crystal system

orthorhombic

Space group number

74

Hermann-Mauguin

Imma

Hall

-I 2b 2

Point group

mmm

Structure data:

Normalized formula

Al(FeS2)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.9474

b (Å)

6.9882

c (Å)

9.5508

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

463.689

Density (g/cm3)

3.824

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-491.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Al(FeS2)2

2 entries found

Compounds with the same elements: Al-Fe-S

4 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.93 μB/cell

Averaged magnetic moment

0.71 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

3.77 MJ/m3 (= 10.91 meV/cell)

Magnetic anisotropy constant, Kb-c

1.19 MJ/m3 (= 3.45 meV/cell)

Magnetic anisotropy constant, Kb-a

-2.58 MJ/m3 (= -7.46 meV/cell)

Magnetic easy axis

Al(FeS₂)₂

Compounds with the same formula: Al(FeS₂)₂ (2 entries found)

Al(FeS₂)₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Al(FeS₂)₂

19.93 μ_B/cell

0.71 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.50 T (= 397.9 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

3.77 MJ/m³ (= 10.91 meV/cell)

Magnetic anisotropy constant, K^b-c

1.19 MJ/m³ (= 3.45 meV/cell)

Magnetic anisotropy constant, K^b-a

-2.58 MJ/m³ (= -7.46 meV/cell)