NovoMag Database

Material:

Al₃FeSi₂

ID:

MMD-2269

Explore database:

Compounds with the same formula: Al₃FeSi₂ (2 entries found)

Compounds with the same elements: Al-Fe-Si (9 entries found)

Space group:

Crystal system	tetragonal
Space group number	108
Hermann-Mauguin	I4cm
Hall	I 4 -2c
Point group	4mm

Structure data:

Normalized formula	Al₃FeSi₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	6.0418
b (Å)	6.0418
c (Å)	9.5551
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	348.793
Density (g/cm³)	3.675

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-234.0 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: Al₃FeSi₂	2 entries found
Compounds with the same elements: Al-Fe-Si	9 entries found
Binary compounds in Al-Fe system	10 entries found
Binary compounds in Al-Si system	No entries found
Binary compounds in Fe-Si system	47 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	non-magnetic
Total magnetic moment	0.00 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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	0.500000	0.998200	0.00	.	.
2	Al	4a	0.000000	0.000000	0.998200	0.00	.	.
3	Al	4a	0.660301	0.839699	0.644789	0.00	.	.
4	Al	4a	0.339699	0.160301	0.644789	0.00	.	.
5	Al	8c	0.839699	0.339699	0.644789	0.00	.	.
6	Al	8c	0.160301	0.660301	0.644789	0.00	.	.
7	Al	8c	0.000000	0.000000	0.498200	0.00	.	.
8	Al	8c	0.500000	0.500000	0.498200	0.00	.	.
9	Al	8c	0.160301	0.339699	0.144789	0.00	.	.
10	Al	8c	0.839699	0.660301	0.144789	0.00	.	.
11	Al	8c	0.339699	0.839699	0.144789	0.00	.	.
12	Al	8c	0.660301	0.160301	0.144789	0.00	.	.
13	Fe	4a	0.000000	0.000000	0.755149	0.00	.	.
14	Fe	4a	0.500000	0.500000	0.755149	-0.00	.	.
15	Fe	4a	0.500000	0.500000	0.255149	0.00	.	.
16	Fe	4a	0.000000	0.000000	0.255149	-0.00	.	.
17	Si	8c	0.852513	0.647487	0.853537	0.00	.	.
18	Si	8c	0.147487	0.352513	0.853537	0.00	.	.
19	Si	8c	0.647487	0.147487	0.853537	0.00	.	.
20	Si	8c	0.352513	0.852513	0.853537	0.00	.	.
21	Si	8c	0.352513	0.147487	0.353537	0.00	.	.
22	Si	8c	0.647487	0.852513	0.353537	0.00	.	.
23	Si	8c	0.147487	0.647487	0.353537	0.00	.	.
24	Si	8c	0.852513	0.352513	0.353537	0.00	.	.

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	4.27	.
1	Al	4a	3	Al	4a	4.07	.
1	Al	4a	4	Al	4a	4.07	.
1	Al	4a	5	Al	8c	4.07	.
1	Al	4a	6	Al	8c	4.07	.
1	Al	4a	7	Al	8c	6.41	.
1	Al	4a	8	Al	8c	4.78	.
1	Al	4a	9	Al	8c	2.67	.
1	Al	4a	10	Al	8c	2.67	.
1	Al	4a	11	Al	8c	2.67	.
1	Al	4a	12	Al	8c	2.67	.
1	Al	4a	13	Fe	4a	4.86	.
1	Al	4a	14	Fe	4a	2.32	.
1	Al	4a	15	Fe	4a	2.46	.
1	Al	4a	16	Fe	4a	4.93	.
1	Al	4a	17	Si	8c	2.69	.
1	Al	4a	18	Si	8c	2.69	.
1	Al	4a	19	Si	8c	2.69	.
1	Al	4a	20	Si	8c	2.69	.
1	Al	4a	21	Si	8c	4.11	.
1	Al	4a	22	Si	8c	4.11	.
1	Al	4a	23	Si	8c	4.11	.
1	Al	4a	24	Si	8c	4.11	.
2	Al	4a	3	Al	4a	4.07	.
2	Al	4a	4	Al	4a	4.07	.
2	Al	4a	5	Al	8c	4.07	.
2	Al	4a	6	Al	8c	4.07	.
2	Al	4a	7	Al	8c	4.78	.
2	Al	4a	8	Al	8c	6.41	.
2	Al	4a	9	Al	8c	2.67	.
2	Al	4a	10	Al	8c	2.67	.
2	Al	4a	11	Al	8c	2.67	.
2	Al	4a	12	Al	8c	2.67	.
2	Al	4a	13	Fe	4a	2.32	.
2	Al	4a	14	Fe	4a	4.86	.
2	Al	4a	15	Fe	4a	4.93	.
2	Al	4a	16	Fe	4a	2.46	.
2	Al	4a	17	Si	8c	2.69	.
2	Al	4a	18	Si	8c	2.69	.
2	Al	4a	19	Si	8c	2.69	.
2	Al	4a	20	Si	8c	2.69	.
2	Al	4a	21	Si	8c	4.11	.
2	Al	4a	22	Si	8c	4.11	.
2	Al	4a	23	Si	8c	4.11	.
2	Al	4a	24	Si	8c	4.11	.
3	Al	4a	4	Al	4a	2.74	.
3	Al	4a	5	Al	8c	3.21	.
3	Al	4a	6	Al	8c	3.21	.
3	Al	4a	7	Al	8c	2.67	.
3	Al	4a	8	Al	8c	2.67	.
3	Al	4a	9	Al	8c	6.41	.
3	Al	4a	10	Al	8c	5.02	.
3	Al	4a	11	Al	8c	5.16	.
3	Al	4a	12	Al	8c	5.16	.
3	Al	4a	13	Fe	4a	2.50	.
3	Al	4a	14	Fe	4a	2.50	.
3	Al	4a	15	Fe	4a	4.36	.
3	Al	4a	16	Fe	4a	4.36	.
3	Al	4a	17	Si	8c	2.58	.
3	Al	4a	18	Si	8c	4.62	.
3	Al	4a	19	Si	8c	2.73	.
3	Al	4a	20	Si	8c	2.73	.
3	Al	4a	21	Si	8c	3.83	.
3	Al	4a	22	Si	8c	2.79	.
3	Al	4a	23	Si	8c	4.21	.
3	Al	4a	24	Si	8c	4.21	.
4	Al	4a	5	Al	8c	3.21	.
4	Al	4a	6	Al	8c	3.21	.
4	Al	4a	7	Al	8c	2.67	.
4	Al	4a	8	Al	8c	2.67	.
4	Al	4a	9	Al	8c	5.02	.
4	Al	4a	10	Al	8c	6.41	.
4	Al	4a	11	Al	8c	5.16	.
4	Al	4a	12	Al	8c	5.16	.
4	Al	4a	13	Fe	4a	2.50	.
4	Al	4a	14	Fe	4a	2.50	.
4	Al	4a	15	Fe	4a	4.36	.
4	Al	4a	16	Fe	4a	4.36	.
4	Al	4a	17	Si	8c	4.62	.
4	Al	4a	18	Si	8c	2.58	.
4	Al	4a	19	Si	8c	2.73	.
4	Al	4a	20	Si	8c	2.73	.
4	Al	4a	21	Si	8c	2.79	.
4	Al	4a	22	Si	8c	3.83	.
4	Al	4a	23	Si	8c	4.21	.
4	Al	4a	24	Si	8c	4.21	.
5	Al	8c	6	Al	8c	2.74	.
5	Al	8c	7	Al	8c	2.67	.
5	Al	8c	8	Al	8c	2.67	.
5	Al	8c	9	Al	8c	5.16	.
5	Al	8c	10	Al	8c	5.16	.
5	Al	8c	11	Al	8c	6.41	.
5	Al	8c	12	Al	8c	5.02	.
5	Al	8c	13	Fe	4a	2.50	.
5	Al	8c	14	Fe	4a	2.50	.
5	Al	8c	15	Fe	4a	4.36	.
5	Al	8c	16	Fe	4a	4.36	.
5	Al	8c	17	Si	8c	2.73	.
5	Al	8c	18	Si	8c	2.73	.
5	Al	8c	19	Si	8c	2.58	.
5	Al	8c	20	Si	8c	4.62	.
5	Al	8c	21	Si	8c	4.21	.
5	Al	8c	22	Si	8c	4.21	.
5	Al	8c	23	Si	8c	3.83	.
5	Al	8c	24	Si	8c	2.79	.
6	Al	8c	7	Al	8c	2.67	.
6	Al	8c	8	Al	8c	2.67	.
6	Al	8c	9	Al	8c	5.16	.
6	Al	8c	10	Al	8c	5.16	.
6	Al	8c	11	Al	8c	5.02	.
6	Al	8c	12	Al	8c	6.41	.
6	Al	8c	13	Fe	4a	2.50	.
6	Al	8c	14	Fe	4a	2.50	.
6	Al	8c	15	Fe	4a	4.36	.
6	Al	8c	16	Fe	4a	4.36	.
6	Al	8c	17	Si	8c	2.73	.
6	Al	8c	18	Si	8c	2.73	.
6	Al	8c	19	Si	8c	4.62	.
6	Al	8c	20	Si	8c	2.58	.
6	Al	8c	21	Si	8c	4.21	.
6	Al	8c	22	Si	8c	4.21	.
6	Al	8c	23	Si	8c	2.79	.
6	Al	8c	24	Si	8c	3.83	.
7	Al	8c	8	Al	8c	4.27	.
7	Al	8c	9	Al	8c	4.07	.
7	Al	8c	10	Al	8c	4.07	.
7	Al	8c	11	Al	8c	4.07	.
7	Al	8c	12	Al	8c	4.07	.
7	Al	8c	13	Fe	4a	2.46	.
7	Al	8c	14	Fe	4a	4.93	.
7	Al	8c	15	Fe	4a	4.86	.
7	Al	8c	16	Fe	4a	2.32	.
7	Al	8c	17	Si	8c	4.11	.
7	Al	8c	18	Si	8c	4.11	.
7	Al	8c	19	Si	8c	4.11	.
7	Al	8c	20	Si	8c	4.11	.
7	Al	8c	21	Si	8c	2.69	.
7	Al	8c	22	Si	8c	2.69	.
7	Al	8c	23	Si	8c	2.69	.
7	Al	8c	24	Si	8c	2.69	.
8	Al	8c	9	Al	8c	4.07	.
8	Al	8c	10	Al	8c	4.07	.
8	Al	8c	11	Al	8c	4.07	.
8	Al	8c	12	Al	8c	4.07	.
8	Al	8c	13	Fe	4a	4.93	.
8	Al	8c	14	Fe	4a	2.46	.
8	Al	8c	15	Fe	4a	2.32	.
8	Al	8c	16	Fe	4a	4.86	.
8	Al	8c	17	Si	8c	4.11	.
8	Al	8c	18	Si	8c	4.11	.
8	Al	8c	19	Si	8c	4.11	.
8	Al	8c	20	Si	8c	4.11	.
8	Al	8c	21	Si	8c	2.69	.
8	Al	8c	22	Si	8c	2.69	.
8	Al	8c	23	Si	8c	2.69	.
8	Al	8c	24	Si	8c	2.69	.
9	Al	8c	10	Al	8c	2.74	.
9	Al	8c	11	Al	8c	3.21	.
9	Al	8c	12	Al	8c	3.21	.
9	Al	8c	13	Fe	4a	4.36	.
9	Al	8c	14	Fe	4a	4.36	.
9	Al	8c	15	Fe	4a	2.50	.
9	Al	8c	16	Fe	4a	2.50	.
9	Al	8c	17	Si	8c	3.83	.
9	Al	8c	18	Si	8c	2.79	.
9	Al	8c	19	Si	8c	4.21	.
9	Al	8c	20	Si	8c	4.21	.
9	Al	8c	21	Si	8c	2.58	.
9	Al	8c	22	Si	8c	4.62	.
9	Al	8c	23	Si	8c	2.73	.
9	Al	8c	24	Si	8c	2.73	.
10	Al	8c	11	Al	8c	3.21	.
10	Al	8c	12	Al	8c	3.21	.
10	Al	8c	13	Fe	4a	4.36	.
10	Al	8c	14	Fe	4a	4.36	.
10	Al	8c	15	Fe	4a	2.50	.
10	Al	8c	16	Fe	4a	2.50	.
10	Al	8c	17	Si	8c	2.79	.
10	Al	8c	18	Si	8c	3.83	.
10	Al	8c	19	Si	8c	4.21	.
10	Al	8c	20	Si	8c	4.21	.
10	Al	8c	21	Si	8c	4.62	.
10	Al	8c	22	Si	8c	2.58	.
10	Al	8c	23	Si	8c	2.73	.
10	Al	8c	24	Si	8c	2.73	.
11	Al	8c	12	Al	8c	2.74	.
11	Al	8c	13	Fe	4a	4.36	.
11	Al	8c	14	Fe	4a	4.36	.
11	Al	8c	15	Fe	4a	2.50	.
11	Al	8c	16	Fe	4a	2.50	.
11	Al	8c	17	Si	8c	4.21	.
11	Al	8c	18	Si	8c	4.21	.
11	Al	8c	19	Si	8c	3.83	.
11	Al	8c	20	Si	8c	2.79	.
11	Al	8c	21	Si	8c	2.73	.
11	Al	8c	22	Si	8c	2.73	.
11	Al	8c	23	Si	8c	2.58	.
11	Al	8c	24	Si	8c	4.62	.
12	Al	8c	13	Fe	4a	4.36	.
12	Al	8c	14	Fe	4a	4.36	.
12	Al	8c	15	Fe	4a	2.50	.
12	Al	8c	16	Fe	4a	2.50	.
12	Al	8c	17	Si	8c	4.21	.
12	Al	8c	18	Si	8c	4.21	.
12	Al	8c	19	Si	8c	2.79	.
12	Al	8c	20	Si	8c	3.83	.
12	Al	8c	21	Si	8c	2.73	.
12	Al	8c	22	Si	8c	2.73	.
12	Al	8c	23	Si	8c	4.62	.
12	Al	8c	24	Si	8c	2.58	.
13	Fe	4a	14	Fe	4a	4.27	.
13	Fe	4a	15	Fe	4a	6.41	.
13	Fe	4a	16	Fe	4a	4.78	.
13	Fe	4a	17	Si	8c	2.49	.
13	Fe	4a	18	Si	8c	2.49	.
13	Fe	4a	19	Si	8c	2.49	.
13	Fe	4a	20	Si	8c	2.49	.
13	Fe	4a	21	Si	8c	4.48	.
13	Fe	4a	22	Si	8c	4.48	.
13	Fe	4a	23	Si	8c	4.48	.
13	Fe	4a	24	Si	8c	4.48	.
14	Fe	4a	15	Fe	4a	4.78	.
14	Fe	4a	16	Fe	4a	6.41	.
14	Fe	4a	17	Si	8c	2.49	.
14	Fe	4a	18	Si	8c	2.49	.
14	Fe	4a	19	Si	8c	2.49	.
14	Fe	4a	20	Si	8c	2.49	.
14	Fe	4a	21	Si	8c	4.48	.
14	Fe	4a	22	Si	8c	4.48	.
14	Fe	4a	23	Si	8c	4.48	.
14	Fe	4a	24	Si	8c	4.48	.
15	Fe	4a	16	Fe	4a	4.27	.
15	Fe	4a	17	Si	8c	4.48	.
15	Fe	4a	18	Si	8c	4.48	.
15	Fe	4a	19	Si	8c	4.48	.
15	Fe	4a	20	Si	8c	4.48	.
15	Fe	4a	21	Si	8c	2.49	.
15	Fe	4a	22	Si	8c	2.49	.
15	Fe	4a	23	Si	8c	2.49	.
15	Fe	4a	24	Si	8c	2.49	.
16	Fe	4a	17	Si	8c	4.48	.
16	Fe	4a	18	Si	8c	4.48	.
16	Fe	4a	19	Si	8c	4.48	.
16	Fe	4a	20	Si	8c	4.48	.
16	Fe	4a	21	Si	8c	2.49	.
16	Fe	4a	22	Si	8c	2.49	.
16	Fe	4a	23	Si	8c	2.49	.
16	Fe	4a	24	Si	8c	2.49	.
17	Si	8c	18	Si	8c	2.52	.
17	Si	8c	19	Si	8c	3.27	.
17	Si	8c	20	Si	8c	3.27	.
17	Si	8c	21	Si	8c	6.41	.
17	Si	8c	22	Si	8c	5.09	.
17	Si	8c	23	Si	8c	5.10	.
17	Si	8c	24	Si	8c	5.10	.
18	Si	8c	19	Si	8c	3.27	.
18	Si	8c	20	Si	8c	3.27	.
18	Si	8c	21	Si	8c	5.09	.
18	Si	8c	22	Si	8c	6.41	.
18	Si	8c	23	Si	8c	5.10	.
18	Si	8c	24	Si	8c	5.10	.
19	Si	8c	20	Si	8c	2.52	.
19	Si	8c	21	Si	8c	5.10	.
19	Si	8c	22	Si	8c	5.10	.
19	Si	8c	23	Si	8c	6.41	.
19	Si	8c	24	Si	8c	5.09	.
20	Si	8c	21	Si	8c	5.10	.
20	Si	8c	22	Si	8c	5.10	.
20	Si	8c	23	Si	8c	5.09	.
20	Si	8c	24	Si	8c	6.41	.
21	Si	8c	22	Si	8c	2.52	.
21	Si	8c	23	Si	8c	3.27	.
21	Si	8c	24	Si	8c	3.27	.
22	Si	8c	23	Si	8c	3.27	.
22	Si	8c	24	Si	8c	3.27	.
23	Si	8c	24	Si	8c	2.52	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Al3FeSi2

ID:

MMD-2269

Explore database:

Compounds with the same formula: Al3FeSi2 (2 entries found)

Compounds with the same elements: Al-Fe-Si (9 entries found)

Space group:

Crystal system

tetragonal

Space group number

108

Hermann-Mauguin

I4cm

Hall

I 4 -2c

Point group

4mm

Structure data:

Normalized formula

Al3FeSi2

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0418

b (Å)

6.0418

c (Å)

9.5551

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

348.793

Density (g/cm3)

3.675

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-234.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Al3FeSi2

2 entries found

Compounds with the same elements: Al-Fe-Si

9 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-Si system

No entries found

Binary compounds in Fe-Si system

47 entries found

Magnetic properties:

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

LMTO-GF calculations

Al₃FeSi₂

Compounds with the same formula: Al₃FeSi₂ (2 entries found)

Al₃FeSi₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Al₃FeSi₂

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)