NovoMag Database

Material:

Fe₉Co₇

ID:

MMD-1244

Explore database:

Compounds with the same formula: Fe₉Co₇ (1 entry found)

Compounds with the same elements: Fe-Co (11 entries found)

Space group:

Crystal system	cubic
Space group number	221
Hermann-Mauguin	Pm-3m
Hall	-P 4 2 3
Point group	m-3m

Structure data:

Normalized formula	Fe₉Co₇
The number of formula units per unit cell	1
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	5.6997
b (Å)	5.6997
c (Å)	5.6997
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	185.166
Density (g/cm³)	8.207

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-68.4 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Fe₉Co₇	1 entry found
Compounds with the same elements: Fe-Co	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	36.58 μ_B/cell
Averaged magnetic moment	2.29 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	2.30 T (= 1830.3 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	a
Magnetic hardness parameter, κ	0.03

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	Fe	8g	0.749993	0.749993	0.749993	2.78	.	.
2	Fe	8g	0.250007	0.749993	0.749993	2.78	.	.
3	Fe	8g	0.250007	0.250007	0.250007	2.78	.	.
4	Fe	8g	0.749993	0.250007	0.749993	2.78	.	.
5	Fe	8g	0.749993	0.749993	0.250007	2.78	.	.
6	Fe	8g	0.749993	0.250007	0.250007	2.78	.	.
7	Fe	8g	0.250007	0.250007	0.749993	2.78	.	.
8	Fe	8g	0.250007	0.749993	0.250007	2.78	.	.
9	Fe	1a	0.000000	0.000000	0.000000	2.45	.	.
10	Co	3c	0.000000	0.500000	0.500000	1.82	.	.
11	Co	3c	0.500000	0.000000	0.000000	1.83	.	.
12	Co	3c	0.500000	0.500000	0.000000	1.82	.	.
13	Co	3d	0.500000	0.000000	0.500000	1.82	.	.
14	Co	3d	0.000000	0.000000	0.500000	1.83	.	.
15	Co	3d	0.500000	0.500000	0.500000	1.83	.	.
16	Co	1b	0.000000	0.500000	0.000000	1.83	.	.

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	Fe	8g	2	Fe	8g	2.85	.
1	Fe	8g	3	Fe	8g	4.94	.
1	Fe	8g	4	Fe	8g	2.85	.
1	Fe	8g	5	Fe	8g	2.85	.
1	Fe	8g	6	Fe	8g	4.03	.
1	Fe	8g	7	Fe	8g	4.03	.
1	Fe	8g	8	Fe	8g	4.03	.
1	Fe	8g	9	Fe	1a	2.47	.
1	Fe	8g	10	Co	3c	2.47	.
1	Fe	8g	11	Co	3c	2.47	.
1	Fe	8g	12	Co	3c	2.47	.
1	Fe	8g	13	Co	3d	2.47	.
1	Fe	8g	14	Co	3d	2.47	.
1	Fe	8g	15	Co	3d	2.47	.
1	Fe	8g	16	Co	1b	2.47	.
2	Fe	8g	3	Fe	8g	4.03	.
2	Fe	8g	4	Fe	8g	4.03	.
2	Fe	8g	5	Fe	8g	4.03	.
2	Fe	8g	6	Fe	8g	4.94	.
2	Fe	8g	7	Fe	8g	2.85	.
2	Fe	8g	8	Fe	8g	2.85	.
2	Fe	8g	9	Fe	1a	2.47	.
2	Fe	8g	10	Co	3c	2.47	.
2	Fe	8g	11	Co	3c	2.47	.
2	Fe	8g	12	Co	3c	2.47	.
2	Fe	8g	13	Co	3d	2.47	.
2	Fe	8g	14	Co	3d	2.47	.
2	Fe	8g	15	Co	3d	2.47	.
2	Fe	8g	16	Co	1b	2.47	.
3	Fe	8g	4	Fe	8g	4.03	.
3	Fe	8g	5	Fe	8g	4.03	.
3	Fe	8g	6	Fe	8g	2.85	.
3	Fe	8g	7	Fe	8g	2.85	.
3	Fe	8g	8	Fe	8g	2.85	.
3	Fe	8g	9	Fe	1a	2.47	.
3	Fe	8g	10	Co	3c	2.47	.
3	Fe	8g	11	Co	3c	2.47	.
3	Fe	8g	12	Co	3c	2.47	.
3	Fe	8g	13	Co	3d	2.47	.
3	Fe	8g	14	Co	3d	2.47	.
3	Fe	8g	15	Co	3d	2.47	.
3	Fe	8g	16	Co	1b	2.47	.
4	Fe	8g	5	Fe	8g	4.03	.
4	Fe	8g	6	Fe	8g	2.85	.
4	Fe	8g	7	Fe	8g	2.85	.
4	Fe	8g	8	Fe	8g	4.94	.
4	Fe	8g	9	Fe	1a	2.47	.
4	Fe	8g	10	Co	3c	2.47	.
4	Fe	8g	11	Co	3c	2.47	.
4	Fe	8g	12	Co	3c	2.47	.
4	Fe	8g	13	Co	3d	2.47	.
4	Fe	8g	14	Co	3d	2.47	.
4	Fe	8g	15	Co	3d	2.47	.
4	Fe	8g	16	Co	1b	2.47	.
5	Fe	8g	6	Fe	8g	2.85	.
5	Fe	8g	7	Fe	8g	4.94	.
5	Fe	8g	8	Fe	8g	2.85	.
5	Fe	8g	9	Fe	1a	2.47	.
5	Fe	8g	10	Co	3c	2.47	.
5	Fe	8g	11	Co	3c	2.47	.
5	Fe	8g	12	Co	3c	2.47	.
5	Fe	8g	13	Co	3d	2.47	.
5	Fe	8g	14	Co	3d	2.47	.
5	Fe	8g	15	Co	3d	2.47	.
5	Fe	8g	16	Co	1b	2.47	.
6	Fe	8g	7	Fe	8g	4.03	.
6	Fe	8g	8	Fe	8g	4.03	.
6	Fe	8g	9	Fe	1a	2.47	.
6	Fe	8g	10	Co	3c	2.47	.
6	Fe	8g	11	Co	3c	2.47	.
6	Fe	8g	12	Co	3c	2.47	.
6	Fe	8g	13	Co	3d	2.47	.
6	Fe	8g	14	Co	3d	2.47	.
6	Fe	8g	15	Co	3d	2.47	.
6	Fe	8g	16	Co	1b	2.47	.
7	Fe	8g	8	Fe	8g	4.03	.
7	Fe	8g	9	Fe	1a	2.47	.
7	Fe	8g	10	Co	3c	2.47	.
7	Fe	8g	11	Co	3c	2.47	.
7	Fe	8g	12	Co	3c	2.47	.
7	Fe	8g	13	Co	3d	2.47	.
7	Fe	8g	14	Co	3d	2.47	.
7	Fe	8g	15	Co	3d	2.47	.
7	Fe	8g	16	Co	1b	2.47	.
8	Fe	8g	9	Fe	1a	2.47	.
8	Fe	8g	10	Co	3c	2.47	.
8	Fe	8g	11	Co	3c	2.47	.
8	Fe	8g	12	Co	3c	2.47	.
8	Fe	8g	13	Co	3d	2.47	.
8	Fe	8g	14	Co	3d	2.47	.
8	Fe	8g	15	Co	3d	2.47	.
8	Fe	8g	16	Co	1b	2.47	.
9	Fe	1a	10	Co	3c	4.03	.
9	Fe	1a	11	Co	3c	2.85	.
9	Fe	1a	12	Co	3c	4.03	.
9	Fe	1a	13	Co	3d	4.03	.
9	Fe	1a	14	Co	3d	2.85	.
9	Fe	1a	15	Co	3d	4.94	.
9	Fe	1a	16	Co	1b	2.85	.
10	Co	3c	11	Co	3c	4.94	.
10	Co	3c	12	Co	3c	4.03	.
10	Co	3c	13	Co	3d	4.03	.
10	Co	3c	14	Co	3d	2.85	.
10	Co	3c	15	Co	3d	2.85	.
10	Co	3c	16	Co	1b	2.85	.
11	Co	3c	12	Co	3c	2.85	.
11	Co	3c	13	Co	3d	2.85	.
11	Co	3c	14	Co	3d	4.03	.
11	Co	3c	15	Co	3d	4.03	.
11	Co	3c	16	Co	1b	4.03	.
12	Co	3c	13	Co	3d	4.03	.
12	Co	3c	14	Co	3d	4.94	.
12	Co	3c	15	Co	3d	2.85	.
12	Co	3c	16	Co	1b	2.85	.
13	Co	3d	14	Co	3d	2.85	.
13	Co	3d	15	Co	3d	2.85	.
13	Co	3d	16	Co	1b	4.94	.
14	Co	3d	15	Co	3d	4.03	.
14	Co	3d	16	Co	1b	4.03	.
15	Co	3d	16	Co	1b	4.03	.

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) = (12, 12, 12) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Fe9Co7

ID:

MMD-1244

Explore database:

Compounds with the same formula: Fe9Co7 (1 entry found)

Compounds with the same elements: Fe-Co (11 entries found)

Space group:

Crystal system

cubic

Space group number

221

Hermann-Mauguin

Pm-3m

Hall

-P 4 2 3

Point group

m-3m

Structure data:

Normalized formula

Fe9Co7

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.6997

b (Å)

5.6997

c (Å)

5.6997

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.166

Density (g/cm3)

8.207

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-68.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Fe9Co7

1 entry found

Compounds with the same elements: Fe-Co

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

36.58 μB/cell

Averaged magnetic moment

2.29 μB/atom

Magnetic polarization, Js = μ0Ms

2.30 T (= 1830.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.03

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:

Fe₉Co₇

Compounds with the same formula: Fe₉Co₇ (1 entry found)

Fe₉Co₇

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₉Co₇

36.58 μ_B/cell

2.29 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

2.30 T (= 1830.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.00 MJ/m³ (= 0.00 meV/cell)