NovoMag Database

Material:

ScCo₂

ID:

MMD-1404

Explore database:

Compounds with the same formula: ScCo₂ (1 entry found)

Compounds with the same elements: Sc-Co (4 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	ScCo₂
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)	6.8987
b (Å)	6.8987
c (Å)	6.8987
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	328.324
Density (g/cm³)	6.588

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-352.3 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: ScCo₂	1 entry found
Compounds with the same elements: Sc-Co	4 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	14.25 μ_B/cell
Averaged magnetic moment	0.59 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.51 T (= 405.8 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	0.07

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	0.750000	0.250000	-0.24	.	.
2	Sc	8b	0.000000	0.500000	0.000000	-0.24	.	.
3	Sc	8b	0.250000	0.250000	0.750000	-0.24	.	.
4	Sc	8b	0.000000	0.000000	0.500000	-0.24	.	.
5	Sc	8b	0.750000	0.750000	0.750000	-0.24	.	.
6	Sc	8b	0.500000	0.500000	0.500000	-0.24	.	.
7	Sc	8b	0.750000	0.250000	0.250000	-0.24	.	.
8	Sc	8b	0.500000	0.000000	0.000000	-0.24	.	.
9	Co	16c	0.125000	0.125000	0.125000	1.13	.	.
10	Co	16c	0.125000	0.875000	0.875000	1.13	.	.
11	Co	16c	0.875000	0.125000	0.875000	1.13	.	.
12	Co	16c	0.875000	0.375000	0.625000	1.13	.	.
13	Co	16c	0.125000	0.625000	0.625000	1.13	.	.
14	Co	16c	0.125000	0.375000	0.375000	1.13	.	.
15	Co	16c	0.875000	0.625000	0.375000	1.13	.	.
16	Co	16c	0.875000	0.875000	0.125000	1.13	.	.
17	Co	16c	0.625000	0.125000	0.625000	1.13	.	.
18	Co	16c	0.625000	0.875000	0.375000	1.13	.	.
19	Co	16c	0.375000	0.125000	0.375000	1.13	.	.
20	Co	16c	0.375000	0.375000	0.125000	1.13	.	.
21	Co	16c	0.625000	0.625000	0.125000	1.13	.	.
22	Co	16c	0.625000	0.375000	0.875000	1.13	.	.
23	Co	16c	0.375000	0.625000	0.875000	1.13	.	.
24	Co	16c	0.375000	0.875000	0.625000	1.13	.	.

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	2.99	.
1	Sc	8b	3	Sc	8b	4.88	.
1	Sc	8b	4	Sc	8b	2.99	.
1	Sc	8b	5	Sc	8b	4.88	.
1	Sc	8b	6	Sc	8b	2.99	.
1	Sc	8b	7	Sc	8b	4.88	.
1	Sc	8b	8	Sc	8b	2.99	.
1	Sc	8b	9	Co	16c	2.86	.
1	Sc	8b	10	Co	16c	2.86	.
1	Sc	8b	11	Co	16c	4.48	.
1	Sc	8b	12	Co	16c	4.48	.
1	Sc	8b	13	Co	16c	2.86	.
1	Sc	8b	14	Co	16c	2.86	.
1	Sc	8b	15	Co	16c	2.86	.
1	Sc	8b	16	Co	16c	2.86	.
1	Sc	8b	17	Co	16c	4.48	.
1	Sc	8b	18	Co	16c	2.86	.
1	Sc	8b	19	Co	16c	2.86	.
1	Sc	8b	20	Co	16c	2.86	.
1	Sc	8b	21	Co	16c	2.86	.
1	Sc	8b	22	Co	16c	4.48	.
1	Sc	8b	23	Co	16c	2.86	.
1	Sc	8b	24	Co	16c	2.86	.
2	Sc	8b	3	Sc	8b	2.99	.
2	Sc	8b	4	Sc	8b	4.88	.
2	Sc	8b	5	Sc	8b	2.99	.
2	Sc	8b	6	Sc	8b	4.88	.
2	Sc	8b	7	Sc	8b	2.99	.
2	Sc	8b	8	Sc	8b	4.88	.
2	Sc	8b	9	Co	16c	2.86	.
2	Sc	8b	10	Co	16c	2.86	.
2	Sc	8b	11	Co	16c	2.86	.
2	Sc	8b	12	Co	16c	2.86	.
2	Sc	8b	13	Co	16c	2.86	.
2	Sc	8b	14	Co	16c	2.86	.
2	Sc	8b	15	Co	16c	2.86	.
2	Sc	8b	16	Co	16c	2.86	.
2	Sc	8b	17	Co	16c	4.48	.
2	Sc	8b	18	Co	16c	4.48	.
2	Sc	8b	19	Co	16c	4.48	.
2	Sc	8b	20	Co	16c	2.86	.
2	Sc	8b	21	Co	16c	2.86	.
2	Sc	8b	22	Co	16c	2.86	.
2	Sc	8b	23	Co	16c	2.86	.
2	Sc	8b	24	Co	16c	4.48	.
3	Sc	8b	4	Sc	8b	2.99	.
3	Sc	8b	5	Sc	8b	4.88	.
3	Sc	8b	6	Sc	8b	2.99	.
3	Sc	8b	7	Sc	8b	4.88	.
3	Sc	8b	8	Sc	8b	2.99	.
3	Sc	8b	9	Co	16c	2.86	.
3	Sc	8b	10	Co	16c	2.86	.
3	Sc	8b	11	Co	16c	2.86	.
3	Sc	8b	12	Co	16c	2.86	.
3	Sc	8b	13	Co	16c	2.86	.
3	Sc	8b	14	Co	16c	2.86	.
3	Sc	8b	15	Co	16c	4.48	.
3	Sc	8b	16	Co	16c	4.48	.
3	Sc	8b	17	Co	16c	2.86	.
3	Sc	8b	18	Co	16c	4.48	.
3	Sc	8b	19	Co	16c	2.86	.
3	Sc	8b	20	Co	16c	2.86	.
3	Sc	8b	21	Co	16c	4.48	.
3	Sc	8b	22	Co	16c	2.86	.
3	Sc	8b	23	Co	16c	2.86	.
3	Sc	8b	24	Co	16c	2.86	.
4	Sc	8b	5	Sc	8b	2.99	.
4	Sc	8b	6	Sc	8b	4.88	.
4	Sc	8b	7	Sc	8b	2.99	.
4	Sc	8b	8	Sc	8b	4.88	.
4	Sc	8b	9	Co	16c	2.86	.
4	Sc	8b	10	Co	16c	2.86	.
4	Sc	8b	11	Co	16c	2.86	.
4	Sc	8b	12	Co	16c	2.86	.
4	Sc	8b	13	Co	16c	2.86	.
4	Sc	8b	14	Co	16c	2.86	.
4	Sc	8b	15	Co	16c	2.86	.
4	Sc	8b	16	Co	16c	2.86	.
4	Sc	8b	17	Co	16c	2.86	.
4	Sc	8b	18	Co	16c	2.86	.
4	Sc	8b	19	Co	16c	2.86	.
4	Sc	8b	20	Co	16c	4.48	.
4	Sc	8b	21	Co	16c	4.48	.
4	Sc	8b	22	Co	16c	4.48	.
4	Sc	8b	23	Co	16c	4.48	.
4	Sc	8b	24	Co	16c	2.86	.
5	Sc	8b	6	Sc	8b	2.99	.
5	Sc	8b	7	Sc	8b	4.88	.
5	Sc	8b	8	Sc	8b	2.99	.
5	Sc	8b	9	Co	16c	4.48	.
5	Sc	8b	10	Co	16c	2.86	.
5	Sc	8b	11	Co	16c	2.86	.
5	Sc	8b	12	Co	16c	2.86	.
5	Sc	8b	13	Co	16c	2.86	.
5	Sc	8b	14	Co	16c	4.48	.
5	Sc	8b	15	Co	16c	2.86	.
5	Sc	8b	16	Co	16c	2.86	.
5	Sc	8b	17	Co	16c	2.86	.
5	Sc	8b	18	Co	16c	2.86	.
5	Sc	8b	19	Co	16c	4.48	.
5	Sc	8b	20	Co	16c	4.48	.
5	Sc	8b	21	Co	16c	2.86	.
5	Sc	8b	22	Co	16c	2.86	.
5	Sc	8b	23	Co	16c	2.86	.
5	Sc	8b	24	Co	16c	2.86	.
6	Sc	8b	7	Sc	8b	2.99	.
6	Sc	8b	8	Sc	8b	4.88	.
6	Sc	8b	9	Co	16c	4.48	.
6	Sc	8b	10	Co	16c	4.48	.
6	Sc	8b	11	Co	16c	4.48	.
6	Sc	8b	12	Co	16c	2.86	.
6	Sc	8b	13	Co	16c	2.86	.
6	Sc	8b	14	Co	16c	2.86	.
6	Sc	8b	15	Co	16c	2.86	.
6	Sc	8b	16	Co	16c	4.48	.
6	Sc	8b	17	Co	16c	2.86	.
6	Sc	8b	18	Co	16c	2.86	.
6	Sc	8b	19	Co	16c	2.86	.
6	Sc	8b	20	Co	16c	2.86	.
6	Sc	8b	21	Co	16c	2.86	.
6	Sc	8b	22	Co	16c	2.86	.
6	Sc	8b	23	Co	16c	2.86	.
6	Sc	8b	24	Co	16c	2.86	.
7	Sc	8b	8	Sc	8b	2.99	.
7	Sc	8b	9	Co	16c	2.86	.
7	Sc	8b	10	Co	16c	4.48	.
7	Sc	8b	11	Co	16c	2.86	.
7	Sc	8b	12	Co	16c	2.86	.
7	Sc	8b	13	Co	16c	4.48	.
7	Sc	8b	14	Co	16c	2.86	.
7	Sc	8b	15	Co	16c	2.86	.
7	Sc	8b	16	Co	16c	2.86	.
7	Sc	8b	17	Co	16c	2.86	.
7	Sc	8b	18	Co	16c	2.86	.
7	Sc	8b	19	Co	16c	2.86	.
7	Sc	8b	20	Co	16c	2.86	.
7	Sc	8b	21	Co	16c	2.86	.
7	Sc	8b	22	Co	16c	2.86	.
7	Sc	8b	23	Co	16c	4.48	.
7	Sc	8b	24	Co	16c	4.48	.
8	Sc	8b	9	Co	16c	2.86	.
8	Sc	8b	10	Co	16c	2.86	.
8	Sc	8b	11	Co	16c	2.86	.
8	Sc	8b	12	Co	16c	4.48	.
8	Sc	8b	13	Co	16c	4.48	.
8	Sc	8b	14	Co	16c	4.48	.
8	Sc	8b	15	Co	16c	4.48	.
8	Sc	8b	16	Co	16c	2.86	.
8	Sc	8b	17	Co	16c	2.86	.
8	Sc	8b	18	Co	16c	2.86	.
8	Sc	8b	19	Co	16c	2.86	.
8	Sc	8b	20	Co	16c	2.86	.
8	Sc	8b	21	Co	16c	2.86	.
8	Sc	8b	22	Co	16c	2.86	.
8	Sc	8b	23	Co	16c	2.86	.
8	Sc	8b	24	Co	16c	2.86	.
9	Co	16c	10	Co	16c	2.44	.
9	Co	16c	11	Co	16c	2.44	.
9	Co	16c	12	Co	16c	4.22	.
9	Co	16c	13	Co	16c	4.88	.
9	Co	16c	14	Co	16c	2.44	.
9	Co	16c	15	Co	16c	4.22	.
9	Co	16c	16	Co	16c	2.44	.
9	Co	16c	17	Co	16c	4.88	.
9	Co	16c	18	Co	16c	4.22	.
9	Co	16c	19	Co	16c	2.44	.
9	Co	16c	20	Co	16c	2.44	.
9	Co	16c	21	Co	16c	4.88	.
9	Co	16c	22	Co	16c	4.22	.
9	Co	16c	23	Co	16c	4.22	.
9	Co	16c	24	Co	16c	4.22	.
10	Co	16c	11	Co	16c	2.44	.
10	Co	16c	12	Co	16c	4.22	.
10	Co	16c	13	Co	16c	2.44	.
10	Co	16c	14	Co	16c	4.88	.
10	Co	16c	15	Co	16c	4.22	.
10	Co	16c	16	Co	16c	2.44	.
10	Co	16c	17	Co	16c	4.22	.
10	Co	16c	18	Co	16c	4.88	.
10	Co	16c	19	Co	16c	4.22	.
10	Co	16c	20	Co	16c	4.22	.
10	Co	16c	21	Co	16c	4.22	.
10	Co	16c	22	Co	16c	4.88	.
10	Co	16c	23	Co	16c	2.44	.
10	Co	16c	24	Co	16c	2.44	.
11	Co	16c	12	Co	16c	2.44	.
11	Co	16c	13	Co	16c	4.22	.
11	Co	16c	14	Co	16c	4.22	.
11	Co	16c	15	Co	16c	4.88	.
11	Co	16c	16	Co	16c	2.44	.
11	Co	16c	17	Co	16c	2.44	.
11	Co	16c	18	Co	16c	4.22	.
11	Co	16c	19	Co	16c	4.88	.
11	Co	16c	20	Co	16c	4.22	.
11	Co	16c	21	Co	16c	4.22	.
11	Co	16c	22	Co	16c	2.44	.
11	Co	16c	23	Co	16c	4.88	.
11	Co	16c	24	Co	16c	4.22	.
12	Co	16c	13	Co	16c	2.44	.
12	Co	16c	14	Co	16c	2.44	.
12	Co	16c	15	Co	16c	2.44	.
12	Co	16c	16	Co	16c	4.88	.
12	Co	16c	17	Co	16c	2.44	.
12	Co	16c	18	Co	16c	4.22	.
12	Co	16c	19	Co	16c	4.22	.
12	Co	16c	20	Co	16c	4.88	.
12	Co	16c	21	Co	16c	4.22	.
12	Co	16c	22	Co	16c	2.44	.
12	Co	16c	23	Co	16c	4.22	.
12	Co	16c	24	Co	16c	4.88	.
13	Co	16c	14	Co	16c	2.44	.
13	Co	16c	15	Co	16c	2.44	.
13	Co	16c	16	Co	16c	4.22	.
13	Co	16c	17	Co	16c	4.88	.
13	Co	16c	18	Co	16c	4.22	.
13	Co	16c	19	Co	16c	4.22	.
13	Co	16c	20	Co	16c	4.22	.
13	Co	16c	21	Co	16c	4.88	.
13	Co	16c	22	Co	16c	4.22	.
13	Co	16c	23	Co	16c	2.44	.
13	Co	16c	24	Co	16c	2.44	.
14	Co	16c	15	Co	16c	2.44	.
14	Co	16c	16	Co	16c	4.22	.
14	Co	16c	17	Co	16c	4.22	.
14	Co	16c	18	Co	16c	4.88	.
14	Co	16c	19	Co	16c	2.44	.
14	Co	16c	20	Co	16c	2.44	.
14	Co	16c	21	Co	16c	4.22	.
14	Co	16c	22	Co	16c	4.88	.
14	Co	16c	23	Co	16c	4.22	.
14	Co	16c	24	Co	16c	4.22	.
15	Co	16c	16	Co	16c	2.44	.
15	Co	16c	17	Co	16c	4.22	.
15	Co	16c	18	Co	16c	2.44	.
15	Co	16c	19	Co	16c	4.88	.
15	Co	16c	20	Co	16c	4.22	.
15	Co	16c	21	Co	16c	2.44	.
15	Co	16c	22	Co	16c	4.22	.
15	Co	16c	23	Co	16c	4.88	.
15	Co	16c	24	Co	16c	4.22	.
16	Co	16c	17	Co	16c	4.22	.
16	Co	16c	18	Co	16c	2.44	.
16	Co	16c	19	Co	16c	4.22	.
16	Co	16c	20	Co	16c	4.88	.
16	Co	16c	21	Co	16c	2.44	.
16	Co	16c	22	Co	16c	4.22	.
16	Co	16c	23	Co	16c	4.22	.
16	Co	16c	24	Co	16c	4.88	.
17	Co	16c	18	Co	16c	2.44	.
17	Co	16c	19	Co	16c	2.44	.
17	Co	16c	20	Co	16c	4.22	.
17	Co	16c	21	Co	16c	4.88	.
17	Co	16c	22	Co	16c	2.44	.
17	Co	16c	23	Co	16c	4.22	.
17	Co	16c	24	Co	16c	2.44	.
18	Co	16c	19	Co	16c	2.44	.
18	Co	16c	20	Co	16c	4.22	.
18	Co	16c	21	Co	16c	2.44	.
18	Co	16c	22	Co	16c	4.88	.
18	Co	16c	23	Co	16c	4.22	.
18	Co	16c	24	Co	16c	2.44	.
19	Co	16c	20	Co	16c	2.44	.
19	Co	16c	21	Co	16c	4.22	.
19	Co	16c	22	Co	16c	4.22	.
19	Co	16c	23	Co	16c	4.88	.
19	Co	16c	24	Co	16c	2.44	.
20	Co	16c	21	Co	16c	2.44	.
20	Co	16c	22	Co	16c	2.44	.
20	Co	16c	23	Co	16c	2.44	.
20	Co	16c	24	Co	16c	4.88	.
21	Co	16c	22	Co	16c	2.44	.
21	Co	16c	23	Co	16c	2.44	.
21	Co	16c	24	Co	16c	4.22	.
22	Co	16c	23	Co	16c	2.44	.
22	Co	16c	24	Co	16c	4.22	.
23	Co	16c	24	Co	16c	2.44	.

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:

ScCo2

ID:

MMD-1404

Explore database:

Compounds with the same formula: ScCo2 (1 entry found)

Compounds with the same elements: Sc-Co (4 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

ScCo2

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)

6.8987

b (Å)

6.8987

c (Å)

6.8987

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

328.324

Density (g/cm3)

6.588

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-352.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: ScCo2

1 entry found

Compounds with the same elements: Sc-Co

4 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.25 μB/cell

Averaged magnetic moment

0.59 μB/atom

Magnetic polarization, Js = μ0Ms

0.51 T (= 405.8 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

0.07

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:

ScCo₂

Compounds with the same formula: ScCo₂ (1 entry found)

ScCo₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ScCo₂

14.25 μ_B/cell

0.59 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.51 T (= 405.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.00 MJ/m³ (= -0.00 meV/cell)