NovoMag Database

Material:

ScFe₂

ID:

MMD-1093

Explore database:

Compounds with the same formula: ScFe₂ (3 entries found)

Compounds with the same elements: Sc-Fe (5 entries found)

Space group:

Crystal system	hexagonal
Space group number	194
Hermann-Mauguin	P6_3/mmc
Hall	-P 6c 2c
Point group	6/mmm

Structure data:

Normalized formula	ScFe₂
The number of formula units per unit cell	8
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	4.9310
b (Å)	4.9310
c (Å)	16.0717
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	338.428
Density (g/cm³)	6.149

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-274.2 meV/atom
Formation energy above hull	8.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ScFe₂	3 entries found
Compounds with the same elements: Sc-Fe	5 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	21.74 μ_B/cell
Averaged magnetic moment	0.91 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.75 T (= 596.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.31 MJ/m³ (= 0.66 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.84

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	Sc	4e	0.000000	0.000000	0.406179	-0.40	.	.
2	Sc	4e	0.000000	0.000000	0.593821	-0.40	.	.
3	Sc	4e	0.000000	0.000000	0.906179	-0.40	.	.
4	Sc	4e	0.000000	0.000000	0.093821	-0.40	.	.
5	Sc	4f	0.333333	0.666667	0.656284	-0.40	.	.
6	Sc	4f	0.666667	0.333333	0.343716	-0.40	.	.
7	Sc	4f	0.666667	0.333333	0.156284	-0.40	.	.
8	Sc	4f	0.333333	0.666667	0.843716	-0.40	.	.
9	Fe	4f	0.333333	0.666667	0.375721	1.71	.	.
10	Fe	4f	0.666667	0.333333	0.624279	1.71	.	.
11	Fe	4f	0.666667	0.333333	0.875721	1.71	.	.
12	Fe	4f	0.333333	0.666667	0.124279	1.71	.	.
13	Fe	6g	0.500000	0.500000	0.500000	1.73	.	.
14	Fe	6g	0.500000	0.000000	0.500000	1.73	.	.
15	Fe	6g	0.000000	0.500000	0.500000	1.73	.	.
16	Fe	6g	0.500000	0.500000	0.000000	1.73	.	.
17	Fe	6g	0.500000	0.000000	0.000000	1.73	.	.
18	Fe	6g	0.000000	0.500000	0.000000	1.73	.	.
19	Fe	6h	0.165484	0.834516	0.250000	1.74	.	.
20	Fe	6h	0.165484	0.330967	0.250000	1.74	.	.
21	Fe	6h	0.669033	0.834516	0.250000	1.74	.	.
22	Fe	6h	0.834516	0.165484	0.750000	1.74	.	.
23	Fe	6h	0.834516	0.669033	0.750000	1.74	.	.
24	Fe	6h	0.330967	0.165484	0.750000	1.74	.	.

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	Sc	4e	2	Sc	4e	3.02	.
1	Sc	4e	3	Sc	4e	8.04	.
1	Sc	4e	4	Sc	4e	5.02	.
1	Sc	4e	5	Sc	4f	4.93	.
1	Sc	4e	6	Sc	4f	3.02	.
1	Sc	4e	7	Sc	4f	4.92	.
1	Sc	4e	8	Sc	4f	7.59	.
1	Sc	4e	9	Fe	4f	2.89	.
1	Sc	4e	10	Fe	4f	4.52	.
1	Sc	4e	11	Fe	4f	8.07	.
1	Sc	4e	12	Fe	4f	5.35	.
1	Sc	4e	13	Fe	6g	2.89	.
1	Sc	4e	14	Fe	6g	2.89	.
1	Sc	4e	15	Fe	6g	2.89	.
1	Sc	4e	16	Fe	6g	6.98	.
1	Sc	4e	17	Fe	6g	6.98	.
1	Sc	4e	18	Fe	6g	6.98	.
1	Sc	4e	19	Fe	6h	2.88	.
1	Sc	4e	20	Fe	6h	2.88	.
1	Sc	4e	21	Fe	6h	2.88	.
1	Sc	4e	22	Fe	6h	5.70	.
1	Sc	4e	23	Fe	6h	5.70	.
1	Sc	4e	24	Fe	6h	5.70	.
2	Sc	4e	3	Sc	4e	5.02	.
2	Sc	4e	4	Sc	4e	8.04	.
2	Sc	4e	5	Sc	4f	3.02	.
2	Sc	4e	6	Sc	4f	4.93	.
2	Sc	4e	7	Sc	4f	7.59	.
2	Sc	4e	8	Sc	4f	4.92	.
2	Sc	4e	9	Fe	4f	4.52	.
2	Sc	4e	10	Fe	4f	2.89	.
2	Sc	4e	11	Fe	4f	5.35	.
2	Sc	4e	12	Fe	4f	8.07	.
2	Sc	4e	13	Fe	6g	2.89	.
2	Sc	4e	14	Fe	6g	2.89	.
2	Sc	4e	15	Fe	6g	2.89	.
2	Sc	4e	16	Fe	6g	6.98	.
2	Sc	4e	17	Fe	6g	6.98	.
2	Sc	4e	18	Fe	6g	6.98	.
2	Sc	4e	19	Fe	6h	5.70	.
2	Sc	4e	20	Fe	6h	5.70	.
2	Sc	4e	21	Fe	6h	5.70	.
2	Sc	4e	22	Fe	6h	2.88	.
2	Sc	4e	23	Fe	6h	2.88	.
2	Sc	4e	24	Fe	6h	2.88	.
3	Sc	4e	4	Sc	4e	3.02	.
3	Sc	4e	5	Sc	4f	4.92	.
3	Sc	4e	6	Sc	4f	7.59	.
3	Sc	4e	7	Sc	4f	4.93	.
3	Sc	4e	8	Sc	4f	3.02	.
3	Sc	4e	9	Fe	4f	8.07	.
3	Sc	4e	10	Fe	4f	5.35	.
3	Sc	4e	11	Fe	4f	2.89	.
3	Sc	4e	12	Fe	4f	4.52	.
3	Sc	4e	13	Fe	6g	6.98	.
3	Sc	4e	14	Fe	6g	6.98	.
3	Sc	4e	15	Fe	6g	6.98	.
3	Sc	4e	16	Fe	6g	2.89	.
3	Sc	4e	17	Fe	6g	2.89	.
3	Sc	4e	18	Fe	6g	2.89	.
3	Sc	4e	19	Fe	6h	5.70	.
3	Sc	4e	20	Fe	6h	5.70	.
3	Sc	4e	21	Fe	6h	5.70	.
3	Sc	4e	22	Fe	6h	2.88	.
3	Sc	4e	23	Fe	6h	2.88	.
3	Sc	4e	24	Fe	6h	2.88	.
4	Sc	4e	5	Sc	4f	7.59	.
4	Sc	4e	6	Sc	4f	4.92	.
4	Sc	4e	7	Sc	4f	3.02	.
4	Sc	4e	8	Sc	4f	4.93	.
4	Sc	4e	9	Fe	4f	5.35	.
4	Sc	4e	10	Fe	4f	8.07	.
4	Sc	4e	11	Fe	4f	4.52	.
4	Sc	4e	12	Fe	4f	2.89	.
4	Sc	4e	13	Fe	6g	6.98	.
4	Sc	4e	14	Fe	6g	6.98	.
4	Sc	4e	15	Fe	6g	6.98	.
4	Sc	4e	16	Fe	6g	2.89	.
4	Sc	4e	17	Fe	6g	2.89	.
4	Sc	4e	18	Fe	6g	2.89	.
4	Sc	4e	19	Fe	6h	2.88	.
4	Sc	4e	20	Fe	6h	2.88	.
4	Sc	4e	21	Fe	6h	2.88	.
4	Sc	4e	22	Fe	6h	5.70	.
4	Sc	4e	23	Fe	6h	5.70	.
4	Sc	4e	24	Fe	6h	5.70	.
5	Sc	4f	6	Sc	4f	5.77	.
5	Sc	4f	7	Sc	4f	8.53	.
5	Sc	4f	8	Sc	4f	3.01	.
5	Sc	4f	9	Fe	4f	4.51	.
5	Sc	4f	10	Fe	4f	2.89	.
5	Sc	4f	11	Fe	4f	4.53	.
5	Sc	4f	12	Fe	4f	7.52	.
5	Sc	4f	13	Fe	6g	2.89	.
5	Sc	4f	14	Fe	6g	2.89	.
5	Sc	4f	15	Fe	6g	2.89	.
5	Sc	4f	16	Fe	6g	5.70	.
5	Sc	4f	17	Fe	6g	5.70	.
5	Sc	4f	18	Fe	6g	5.70	.
5	Sc	4f	19	Fe	6h	6.69	.
5	Sc	4f	20	Fe	6h	6.69	.
5	Sc	4f	21	Fe	6h	6.69	.
5	Sc	4f	22	Fe	6h	2.89	.
5	Sc	4f	23	Fe	6h	2.89	.
5	Sc	4f	24	Fe	6h	2.89	.
6	Sc	4f	7	Sc	4f	3.01	.
6	Sc	4f	8	Sc	4f	8.53	.
6	Sc	4f	9	Fe	4f	2.89	.
6	Sc	4f	10	Fe	4f	4.51	.
6	Sc	4f	11	Fe	4f	7.52	.
6	Sc	4f	12	Fe	4f	4.53	.
6	Sc	4f	13	Fe	6g	2.89	.
6	Sc	4f	14	Fe	6g	2.89	.
6	Sc	4f	15	Fe	6g	2.89	.
6	Sc	4f	16	Fe	6g	5.70	.
6	Sc	4f	17	Fe	6g	5.70	.
6	Sc	4f	18	Fe	6g	5.70	.
6	Sc	4f	19	Fe	6h	2.89	.
6	Sc	4f	20	Fe	6h	2.89	.
6	Sc	4f	21	Fe	6h	2.89	.
6	Sc	4f	22	Fe	6h	6.69	.
6	Sc	4f	23	Fe	6h	6.69	.
6	Sc	4f	24	Fe	6h	6.69	.
7	Sc	4f	8	Sc	4f	5.77	.
7	Sc	4f	9	Fe	4f	4.53	.
7	Sc	4f	10	Fe	4f	7.52	.
7	Sc	4f	11	Fe	4f	4.51	.
7	Sc	4f	12	Fe	4f	2.89	.
7	Sc	4f	13	Fe	6g	5.70	.
7	Sc	4f	14	Fe	6g	5.70	.
7	Sc	4f	15	Fe	6g	5.70	.
7	Sc	4f	16	Fe	6g	2.89	.
7	Sc	4f	17	Fe	6g	2.89	.
7	Sc	4f	18	Fe	6g	2.89	.
7	Sc	4f	19	Fe	6h	2.89	.
7	Sc	4f	20	Fe	6h	2.89	.
7	Sc	4f	21	Fe	6h	2.89	.
7	Sc	4f	22	Fe	6h	6.69	.
7	Sc	4f	23	Fe	6h	6.69	.
7	Sc	4f	24	Fe	6h	6.69	.
8	Sc	4f	9	Fe	4f	7.52	.
8	Sc	4f	10	Fe	4f	4.53	.
8	Sc	4f	11	Fe	4f	2.89	.
8	Sc	4f	12	Fe	4f	4.51	.
8	Sc	4f	13	Fe	6g	5.70	.
8	Sc	4f	14	Fe	6g	5.70	.
8	Sc	4f	15	Fe	6g	5.70	.
8	Sc	4f	16	Fe	6g	2.89	.
8	Sc	4f	17	Fe	6g	2.89	.
8	Sc	4f	18	Fe	6g	2.89	.
8	Sc	4f	19	Fe	6h	6.69	.
8	Sc	4f	20	Fe	6h	6.69	.
8	Sc	4f	21	Fe	6h	6.69	.
8	Sc	4f	22	Fe	6h	2.89	.
8	Sc	4f	23	Fe	6h	2.89	.
8	Sc	4f	24	Fe	6h	2.89	.
9	Fe	4f	10	Fe	4f	4.91	.
9	Fe	4f	11	Fe	4f	8.53	.
9	Fe	4f	12	Fe	4f	4.04	.
9	Fe	4f	13	Fe	6g	2.45	.
9	Fe	4f	14	Fe	6g	2.45	.
9	Fe	4f	15	Fe	6g	2.45	.
9	Fe	4f	16	Fe	6g	6.20	.
9	Fe	4f	17	Fe	6g	6.20	.
9	Fe	4f	18	Fe	6g	6.20	.
9	Fe	4f	19	Fe	6h	2.48	.
9	Fe	4f	20	Fe	6h	2.48	.
9	Fe	4f	21	Fe	6h	2.48	.
9	Fe	4f	22	Fe	6h	6.50	.
9	Fe	4f	23	Fe	6h	6.50	.
9	Fe	4f	24	Fe	6h	6.50	.
10	Fe	4f	11	Fe	4f	4.04	.
10	Fe	4f	12	Fe	4f	8.53	.
10	Fe	4f	13	Fe	6g	2.45	.
10	Fe	4f	14	Fe	6g	2.45	.
10	Fe	4f	15	Fe	6g	2.45	.
10	Fe	4f	16	Fe	6g	6.20	.
10	Fe	4f	17	Fe	6g	6.20	.
10	Fe	4f	18	Fe	6g	6.20	.
10	Fe	4f	19	Fe	6h	6.50	.
10	Fe	4f	20	Fe	6h	6.50	.
10	Fe	4f	21	Fe	6h	6.50	.
10	Fe	4f	22	Fe	6h	2.48	.
10	Fe	4f	23	Fe	6h	2.48	.
10	Fe	4f	24	Fe	6h	2.48	.
11	Fe	4f	12	Fe	4f	4.91	.
11	Fe	4f	13	Fe	6g	6.20	.
11	Fe	4f	14	Fe	6g	6.20	.
11	Fe	4f	15	Fe	6g	6.20	.
11	Fe	4f	16	Fe	6g	2.45	.
11	Fe	4f	17	Fe	6g	2.45	.
11	Fe	4f	18	Fe	6g	2.45	.
11	Fe	4f	19	Fe	6h	6.50	.
11	Fe	4f	20	Fe	6h	6.50	.
11	Fe	4f	21	Fe	6h	6.50	.
11	Fe	4f	22	Fe	6h	2.48	.
11	Fe	4f	23	Fe	6h	2.48	.
11	Fe	4f	24	Fe	6h	2.48	.
12	Fe	4f	13	Fe	6g	6.20	.
12	Fe	4f	14	Fe	6g	6.20	.
12	Fe	4f	15	Fe	6g	6.20	.
12	Fe	4f	16	Fe	6g	2.45	.
12	Fe	4f	17	Fe	6g	2.45	.
12	Fe	4f	18	Fe	6g	2.45	.
12	Fe	4f	19	Fe	6h	2.48	.
12	Fe	4f	20	Fe	6h	2.48	.
12	Fe	4f	21	Fe	6h	2.48	.
12	Fe	4f	22	Fe	6h	6.50	.
12	Fe	4f	23	Fe	6h	6.50	.
12	Fe	4f	24	Fe	6h	6.50	.
13	Fe	6g	14	Fe	6g	2.47	.
13	Fe	6g	15	Fe	6g	2.47	.
13	Fe	6g	16	Fe	6g	8.04	.
13	Fe	6g	17	Fe	6g	8.41	.
13	Fe	6g	18	Fe	6g	8.41	.
13	Fe	6g	19	Fe	6h	4.92	.
13	Fe	6g	20	Fe	6h	4.26	.
13	Fe	6g	21	Fe	6h	4.26	.
13	Fe	6g	22	Fe	6h	4.92	.
13	Fe	6g	23	Fe	6h	4.26	.
13	Fe	6g	24	Fe	6h	4.26	.
14	Fe	6g	15	Fe	6g	2.47	.
14	Fe	6g	16	Fe	6g	8.41	.
14	Fe	6g	17	Fe	6g	8.04	.
14	Fe	6g	18	Fe	6g	8.41	.
14	Fe	6g	19	Fe	6h	4.26	.
14	Fe	6g	20	Fe	6h	4.92	.
14	Fe	6g	21	Fe	6h	4.26	.
14	Fe	6g	22	Fe	6h	4.26	.
14	Fe	6g	23	Fe	6h	4.92	.
14	Fe	6g	24	Fe	6h	4.26	.
15	Fe	6g	16	Fe	6g	8.41	.
15	Fe	6g	17	Fe	6g	8.41	.
15	Fe	6g	18	Fe	6g	8.04	.
15	Fe	6g	19	Fe	6h	4.26	.
15	Fe	6g	20	Fe	6h	4.26	.
15	Fe	6g	21	Fe	6h	4.92	.
15	Fe	6g	22	Fe	6h	4.26	.
15	Fe	6g	23	Fe	6h	4.26	.
15	Fe	6g	24	Fe	6h	4.92	.
16	Fe	6g	17	Fe	6g	2.47	.
16	Fe	6g	18	Fe	6g	2.47	.
16	Fe	6g	19	Fe	6h	4.92	.
16	Fe	6g	20	Fe	6h	4.26	.
16	Fe	6g	21	Fe	6h	4.26	.
16	Fe	6g	22	Fe	6h	4.92	.
16	Fe	6g	23	Fe	6h	4.26	.
16	Fe	6g	24	Fe	6h	4.26	.
17	Fe	6g	18	Fe	6g	2.47	.
17	Fe	6g	19	Fe	6h	4.26	.
17	Fe	6g	20	Fe	6h	4.92	.
17	Fe	6g	21	Fe	6h	4.26	.
17	Fe	6g	22	Fe	6h	4.26	.
17	Fe	6g	23	Fe	6h	4.92	.
17	Fe	6g	24	Fe	6h	4.26	.
18	Fe	6g	19	Fe	6h	4.26	.
18	Fe	6g	20	Fe	6h	4.26	.
18	Fe	6g	21	Fe	6h	4.92	.
18	Fe	6g	22	Fe	6h	4.26	.
18	Fe	6g	23	Fe	6h	4.26	.
18	Fe	6g	24	Fe	6h	4.92	.
19	Fe	6h	20	Fe	6h	2.45	.
19	Fe	6h	21	Fe	6h	2.45	.
19	Fe	6h	22	Fe	6h	8.52	.
19	Fe	6h	23	Fe	6h	8.16	.
19	Fe	6h	24	Fe	6h	8.16	.
20	Fe	6h	21	Fe	6h	2.45	.
20	Fe	6h	22	Fe	6h	8.16	.
20	Fe	6h	23	Fe	6h	8.52	.
20	Fe	6h	24	Fe	6h	8.16	.
21	Fe	6h	22	Fe	6h	8.16	.
21	Fe	6h	23	Fe	6h	8.16	.
21	Fe	6h	24	Fe	6h	8.52	.
22	Fe	6h	23	Fe	6h	2.45	.
22	Fe	6h	24	Fe	6h	2.45	.
23	Fe	6h	24	Fe	6h	2.45	.

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) = (14, 14, 4) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

ScFe2

ID:

MMD-1093

Explore database:

Compounds with the same formula: ScFe2 (3 entries found)

Compounds with the same elements: Sc-Fe (5 entries found)

Space group:

Crystal system

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

ScFe2

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.9310

b (Å)

4.9310

c (Å)

16.0717

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

338.428

Density (g/cm3)

6.149

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-274.2 meV/atom

Formation energy above hull

8.3 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ScFe2

3 entries found

Compounds with the same elements: Sc-Fe

5 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.74 μB/cell

Averaged magnetic moment

0.91 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.31 MJ/m3 (= 0.66 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.84

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:

ScFe₂

Compounds with the same formula: ScFe₂ (3 entries found)

ScFe₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ScFe₂

21.74 μ_B/cell

0.91 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.75 T (= 596.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.31 MJ/m³ (= 0.66 meV/cell)