NovoMag Database

Material:

ScFe₂

ID:

MMD-1224

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	cubic
Space group number	227
Hermann-Mauguin	Fd-3m
Hall	F 4d 2 3 -1d
Point group	m-3m

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	2
Structure search	MP

Lattice parameters:

a (Å)	6.9682
b (Å)	6.9682
c (Å)	6.9682
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	338.343
Density (g/cm³)	6.150

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-282.5 meV/atom
Formation energy above hull	0 meV, (stable)

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	21.86 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^d-a	-0.00 MJ/m³ (= -0.00 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	0.05

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	8b	0.250000	0.250000	0.750000	-0.41	.	.
2	Sc	8b	0.000000	0.000000	0.500000	-0.41	.	.
3	Sc	8b	0.250000	0.750000	0.250000	-0.41	.	.
4	Sc	8b	0.000000	0.500000	0.000000	-0.41	.	.
5	Sc	8b	0.750000	0.250000	0.250000	-0.41	.	.
6	Sc	8b	0.500000	0.000000	0.000000	-0.41	.	.
7	Sc	8b	0.750000	0.750000	0.750000	-0.41	.	.
8	Sc	8b	0.500000	0.500000	0.500000	-0.41	.	.
9	Fe	16c	0.375000	0.125000	0.375000	1.75	.	.
10	Fe	16c	0.375000	0.375000	0.125000	1.75	.	.
11	Fe	16c	0.625000	0.375000	0.875000	1.75	.	.
12	Fe	16c	0.125000	0.125000	0.125000	1.75	.	.
13	Fe	16c	0.375000	0.625000	0.875000	1.75	.	.
14	Fe	16c	0.375000	0.875000	0.625000	1.75	.	.
15	Fe	16c	0.625000	0.875000	0.375000	1.75	.	.
16	Fe	16c	0.125000	0.625000	0.625000	1.75	.	.
17	Fe	16c	0.875000	0.125000	0.875000	1.75	.	.
18	Fe	16c	0.875000	0.375000	0.625000	1.75	.	.
19	Fe	16c	0.125000	0.375000	0.375000	1.75	.	.
20	Fe	16c	0.625000	0.125000	0.625000	1.75	.	.
21	Fe	16c	0.875000	0.625000	0.375000	1.75	.	.
22	Fe	16c	0.875000	0.875000	0.125000	1.75	.	.
23	Fe	16c	0.125000	0.875000	0.875000	1.75	.	.
24	Fe	16c	0.625000	0.625000	0.125000	1.75	.	.

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	8b	2	Sc	8b	3.02	.
1	Sc	8b	3	Sc	8b	4.93	.
1	Sc	8b	4	Sc	8b	3.02	.
1	Sc	8b	5	Sc	8b	4.93	.
1	Sc	8b	6	Sc	8b	3.02	.
1	Sc	8b	7	Sc	8b	4.93	.
1	Sc	8b	8	Sc	8b	3.02	.
1	Sc	8b	9	Fe	16c	2.89	.
1	Sc	8b	10	Fe	16c	2.89	.
1	Sc	8b	11	Fe	16c	2.89	.
1	Sc	8b	12	Fe	16c	2.89	.
1	Sc	8b	13	Fe	16c	2.89	.
1	Sc	8b	14	Fe	16c	2.89	.
1	Sc	8b	15	Fe	16c	4.53	.
1	Sc	8b	16	Fe	16c	2.89	.
1	Sc	8b	17	Fe	16c	2.89	.
1	Sc	8b	18	Fe	16c	2.89	.
1	Sc	8b	19	Fe	16c	2.89	.
1	Sc	8b	20	Fe	16c	2.89	.
1	Sc	8b	21	Fe	16c	4.53	.
1	Sc	8b	22	Fe	16c	4.53	.
1	Sc	8b	23	Fe	16c	2.89	.
1	Sc	8b	24	Fe	16c	4.53	.
2	Sc	8b	3	Sc	8b	3.02	.
2	Sc	8b	4	Sc	8b	4.93	.
2	Sc	8b	5	Sc	8b	3.02	.
2	Sc	8b	6	Sc	8b	4.93	.
2	Sc	8b	7	Sc	8b	3.02	.
2	Sc	8b	8	Sc	8b	4.93	.
2	Sc	8b	9	Fe	16c	2.89	.
2	Sc	8b	10	Fe	16c	4.53	.
2	Sc	8b	11	Fe	16c	4.53	.
2	Sc	8b	12	Fe	16c	2.89	.
2	Sc	8b	13	Fe	16c	4.53	.
2	Sc	8b	14	Fe	16c	2.89	.
2	Sc	8b	15	Fe	16c	2.89	.
2	Sc	8b	16	Fe	16c	2.89	.
2	Sc	8b	17	Fe	16c	2.89	.
2	Sc	8b	18	Fe	16c	2.89	.
2	Sc	8b	19	Fe	16c	2.89	.
2	Sc	8b	20	Fe	16c	2.89	.
2	Sc	8b	21	Fe	16c	2.89	.
2	Sc	8b	22	Fe	16c	2.89	.
2	Sc	8b	23	Fe	16c	2.89	.
2	Sc	8b	24	Fe	16c	4.53	.
3	Sc	8b	4	Sc	8b	3.02	.
3	Sc	8b	5	Sc	8b	4.93	.
3	Sc	8b	6	Sc	8b	3.02	.
3	Sc	8b	7	Sc	8b	4.93	.
3	Sc	8b	8	Sc	8b	3.02	.
3	Sc	8b	9	Fe	16c	2.89	.
3	Sc	8b	10	Fe	16c	2.89	.
3	Sc	8b	11	Fe	16c	4.53	.
3	Sc	8b	12	Fe	16c	2.89	.
3	Sc	8b	13	Fe	16c	2.89	.
3	Sc	8b	14	Fe	16c	2.89	.
3	Sc	8b	15	Fe	16c	2.89	.
3	Sc	8b	16	Fe	16c	2.89	.
3	Sc	8b	17	Fe	16c	4.53	.
3	Sc	8b	18	Fe	16c	4.53	.
3	Sc	8b	19	Fe	16c	2.89	.
3	Sc	8b	20	Fe	16c	4.53	.
3	Sc	8b	21	Fe	16c	2.89	.
3	Sc	8b	22	Fe	16c	2.89	.
3	Sc	8b	23	Fe	16c	2.89	.
3	Sc	8b	24	Fe	16c	2.89	.
4	Sc	8b	5	Sc	8b	3.02	.
4	Sc	8b	6	Sc	8b	4.93	.
4	Sc	8b	7	Sc	8b	3.02	.
4	Sc	8b	8	Sc	8b	4.93	.
4	Sc	8b	9	Fe	16c	4.53	.
4	Sc	8b	10	Fe	16c	2.89	.
4	Sc	8b	11	Fe	16c	2.89	.
4	Sc	8b	12	Fe	16c	2.89	.
4	Sc	8b	13	Fe	16c	2.89	.
4	Sc	8b	14	Fe	16c	4.53	.
4	Sc	8b	15	Fe	16c	4.53	.
4	Sc	8b	16	Fe	16c	2.89	.
4	Sc	8b	17	Fe	16c	2.89	.
4	Sc	8b	18	Fe	16c	2.89	.
4	Sc	8b	19	Fe	16c	2.89	.
4	Sc	8b	20	Fe	16c	4.53	.
4	Sc	8b	21	Fe	16c	2.89	.
4	Sc	8b	22	Fe	16c	2.89	.
4	Sc	8b	23	Fe	16c	2.89	.
4	Sc	8b	24	Fe	16c	2.89	.
5	Sc	8b	6	Sc	8b	3.02	.
5	Sc	8b	7	Sc	8b	4.93	.
5	Sc	8b	8	Sc	8b	3.02	.
5	Sc	8b	9	Fe	16c	2.89	.
5	Sc	8b	10	Fe	16c	2.89	.
5	Sc	8b	11	Fe	16c	2.89	.
5	Sc	8b	12	Fe	16c	2.89	.
5	Sc	8b	13	Fe	16c	4.53	.
5	Sc	8b	14	Fe	16c	4.53	.
5	Sc	8b	15	Fe	16c	2.89	.
5	Sc	8b	16	Fe	16c	4.53	.
5	Sc	8b	17	Fe	16c	2.89	.
5	Sc	8b	18	Fe	16c	2.89	.
5	Sc	8b	19	Fe	16c	2.89	.
5	Sc	8b	20	Fe	16c	2.89	.
5	Sc	8b	21	Fe	16c	2.89	.
5	Sc	8b	22	Fe	16c	2.89	.
5	Sc	8b	23	Fe	16c	4.53	.
5	Sc	8b	24	Fe	16c	2.89	.
6	Sc	8b	7	Sc	8b	3.02	.
6	Sc	8b	8	Sc	8b	4.93	.
6	Sc	8b	9	Fe	16c	2.89	.
6	Sc	8b	10	Fe	16c	2.89	.
6	Sc	8b	11	Fe	16c	2.89	.
6	Sc	8b	12	Fe	16c	2.89	.
6	Sc	8b	13	Fe	16c	2.89	.
6	Sc	8b	14	Fe	16c	2.89	.
6	Sc	8b	15	Fe	16c	2.89	.
6	Sc	8b	16	Fe	16c	4.53	.
6	Sc	8b	17	Fe	16c	2.89	.
6	Sc	8b	18	Fe	16c	4.53	.
6	Sc	8b	19	Fe	16c	4.53	.
6	Sc	8b	20	Fe	16c	2.89	.
6	Sc	8b	21	Fe	16c	4.53	.
6	Sc	8b	22	Fe	16c	2.89	.
6	Sc	8b	23	Fe	16c	2.89	.
6	Sc	8b	24	Fe	16c	2.89	.
7	Sc	8b	8	Sc	8b	3.02	.
7	Sc	8b	9	Fe	16c	4.53	.
7	Sc	8b	10	Fe	16c	4.53	.
7	Sc	8b	11	Fe	16c	2.89	.
7	Sc	8b	12	Fe	16c	4.53	.
7	Sc	8b	13	Fe	16c	2.89	.
7	Sc	8b	14	Fe	16c	2.89	.
7	Sc	8b	15	Fe	16c	2.89	.
7	Sc	8b	16	Fe	16c	2.89	.
7	Sc	8b	17	Fe	16c	2.89	.
7	Sc	8b	18	Fe	16c	2.89	.
7	Sc	8b	19	Fe	16c	4.53	.
7	Sc	8b	20	Fe	16c	2.89	.
7	Sc	8b	21	Fe	16c	2.89	.
7	Sc	8b	22	Fe	16c	2.89	.
7	Sc	8b	23	Fe	16c	2.89	.
7	Sc	8b	24	Fe	16c	2.89	.
8	Sc	8b	9	Fe	16c	2.89	.
8	Sc	8b	10	Fe	16c	2.89	.
8	Sc	8b	11	Fe	16c	2.89	.
8	Sc	8b	12	Fe	16c	4.53	.
8	Sc	8b	13	Fe	16c	2.89	.
8	Sc	8b	14	Fe	16c	2.89	.
8	Sc	8b	15	Fe	16c	2.89	.
8	Sc	8b	16	Fe	16c	2.89	.
8	Sc	8b	17	Fe	16c	4.53	.
8	Sc	8b	18	Fe	16c	2.89	.
8	Sc	8b	19	Fe	16c	2.89	.
8	Sc	8b	20	Fe	16c	2.89	.
8	Sc	8b	21	Fe	16c	2.89	.
8	Sc	8b	22	Fe	16c	4.53	.
8	Sc	8b	23	Fe	16c	4.53	.
8	Sc	8b	24	Fe	16c	2.89	.
9	Fe	16c	10	Fe	16c	2.46	.
9	Fe	16c	11	Fe	16c	4.27	.
9	Fe	16c	12	Fe	16c	2.46	.
9	Fe	16c	13	Fe	16c	4.93	.
9	Fe	16c	14	Fe	16c	2.46	.
9	Fe	16c	15	Fe	16c	2.46	.
9	Fe	16c	16	Fe	16c	4.27	.
9	Fe	16c	17	Fe	16c	4.93	.
9	Fe	16c	18	Fe	16c	4.27	.
9	Fe	16c	19	Fe	16c	2.46	.
9	Fe	16c	20	Fe	16c	2.46	.
9	Fe	16c	21	Fe	16c	4.93	.
9	Fe	16c	22	Fe	16c	4.27	.
9	Fe	16c	23	Fe	16c	4.27	.
9	Fe	16c	24	Fe	16c	4.27	.
10	Fe	16c	11	Fe	16c	2.46	.
10	Fe	16c	12	Fe	16c	2.46	.
10	Fe	16c	13	Fe	16c	2.46	.
10	Fe	16c	14	Fe	16c	4.93	.
10	Fe	16c	15	Fe	16c	4.27	.
10	Fe	16c	16	Fe	16c	4.27	.
10	Fe	16c	17	Fe	16c	4.27	.
10	Fe	16c	18	Fe	16c	4.93	.
10	Fe	16c	19	Fe	16c	2.46	.
10	Fe	16c	20	Fe	16c	4.27	.
10	Fe	16c	21	Fe	16c	4.27	.
10	Fe	16c	22	Fe	16c	4.93	.
10	Fe	16c	23	Fe	16c	4.27	.
10	Fe	16c	24	Fe	16c	2.46	.
11	Fe	16c	12	Fe	16c	4.27	.
11	Fe	16c	13	Fe	16c	2.46	.
11	Fe	16c	14	Fe	16c	4.27	.
11	Fe	16c	15	Fe	16c	4.93	.
11	Fe	16c	16	Fe	16c	4.27	.
11	Fe	16c	17	Fe	16c	2.46	.
11	Fe	16c	18	Fe	16c	2.46	.
11	Fe	16c	19	Fe	16c	4.93	.
11	Fe	16c	20	Fe	16c	2.46	.
11	Fe	16c	21	Fe	16c	4.27	.
11	Fe	16c	22	Fe	16c	4.27	.
11	Fe	16c	23	Fe	16c	4.93	.
11	Fe	16c	24	Fe	16c	2.46	.
12	Fe	16c	13	Fe	16c	4.27	.
12	Fe	16c	14	Fe	16c	4.27	.
12	Fe	16c	15	Fe	16c	4.27	.
12	Fe	16c	16	Fe	16c	4.93	.
12	Fe	16c	17	Fe	16c	2.46	.
12	Fe	16c	18	Fe	16c	4.27	.
12	Fe	16c	19	Fe	16c	2.46	.
12	Fe	16c	20	Fe	16c	4.93	.
12	Fe	16c	21	Fe	16c	4.27	.
12	Fe	16c	22	Fe	16c	2.46	.
12	Fe	16c	23	Fe	16c	2.46	.
12	Fe	16c	24	Fe	16c	4.93	.
13	Fe	16c	14	Fe	16c	2.46	.
13	Fe	16c	15	Fe	16c	4.27	.
13	Fe	16c	16	Fe	16c	2.46	.
13	Fe	16c	17	Fe	16c	4.93	.
13	Fe	16c	18	Fe	16c	4.27	.
13	Fe	16c	19	Fe	16c	4.27	.
13	Fe	16c	20	Fe	16c	4.27	.
13	Fe	16c	21	Fe	16c	4.93	.
13	Fe	16c	22	Fe	16c	4.27	.
13	Fe	16c	23	Fe	16c	2.46	.
13	Fe	16c	24	Fe	16c	2.46	.
14	Fe	16c	15	Fe	16c	2.46	.
14	Fe	16c	16	Fe	16c	2.46	.
14	Fe	16c	17	Fe	16c	4.27	.
14	Fe	16c	18	Fe	16c	4.93	.
14	Fe	16c	19	Fe	16c	4.27	.
14	Fe	16c	20	Fe	16c	2.46	.
14	Fe	16c	21	Fe	16c	4.27	.
14	Fe	16c	22	Fe	16c	4.93	.
14	Fe	16c	23	Fe	16c	2.46	.
14	Fe	16c	24	Fe	16c	4.27	.
15	Fe	16c	16	Fe	16c	4.27	.
15	Fe	16c	17	Fe	16c	4.27	.
15	Fe	16c	18	Fe	16c	4.27	.
15	Fe	16c	19	Fe	16c	4.93	.
15	Fe	16c	20	Fe	16c	2.46	.
15	Fe	16c	21	Fe	16c	2.46	.
15	Fe	16c	22	Fe	16c	2.46	.
15	Fe	16c	23	Fe	16c	4.93	.
15	Fe	16c	24	Fe	16c	2.46	.
16	Fe	16c	17	Fe	16c	4.27	.
16	Fe	16c	18	Fe	16c	2.46	.
16	Fe	16c	19	Fe	16c	2.46	.
16	Fe	16c	20	Fe	16c	4.93	.
16	Fe	16c	21	Fe	16c	2.46	.
16	Fe	16c	22	Fe	16c	4.27	.
16	Fe	16c	23	Fe	16c	2.46	.
16	Fe	16c	24	Fe	16c	4.93	.
17	Fe	16c	18	Fe	16c	2.46	.
17	Fe	16c	19	Fe	16c	4.27	.
17	Fe	16c	20	Fe	16c	2.46	.
17	Fe	16c	21	Fe	16c	4.93	.
17	Fe	16c	22	Fe	16c	2.46	.
17	Fe	16c	23	Fe	16c	2.46	.
17	Fe	16c	24	Fe	16c	4.27	.
18	Fe	16c	19	Fe	16c	2.46	.
18	Fe	16c	20	Fe	16c	2.46	.
18	Fe	16c	21	Fe	16c	2.46	.
18	Fe	16c	22	Fe	16c	4.93	.
18	Fe	16c	23	Fe	16c	4.27	.
18	Fe	16c	24	Fe	16c	4.27	.
19	Fe	16c	20	Fe	16c	4.27	.
19	Fe	16c	21	Fe	16c	2.46	.
19	Fe	16c	22	Fe	16c	4.27	.
19	Fe	16c	23	Fe	16c	4.93	.
19	Fe	16c	24	Fe	16c	4.27	.
20	Fe	16c	21	Fe	16c	4.27	.
20	Fe	16c	22	Fe	16c	4.27	.
20	Fe	16c	23	Fe	16c	4.27	.
20	Fe	16c	24	Fe	16c	4.93	.
21	Fe	16c	22	Fe	16c	2.46	.
21	Fe	16c	23	Fe	16c	4.27	.
21	Fe	16c	24	Fe	16c	2.46	.
22	Fe	16c	23	Fe	16c	2.46	.
22	Fe	16c	24	Fe	16c	2.46	.
23	Fe	16c	24	Fe	16c	4.27	.

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, 10, 10) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

ScFe2

ID:

MMD-1224

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

cubic

Space group number

227

Hermann-Mauguin

Fd-3m

Hall

F 4d 2 3 -1d

Point group

m-3m

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

2

Structure search

MP

Lattice parameters:

a (Å)

6.9682

b (Å)

6.9682

c (Å)

6.9682

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

338.343

Density (g/cm3)

6.150

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-282.5 meV/atom

Formation energy above hull

0 meV, (stable)

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

21.86 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, Kd-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

0.05

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

21.86 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^d-a

-0.00 MJ/m³ (= -0.00 meV/cell)