NovoMag Database

Material:

AlFeCo₂

ID:

MMD-2480

Explore database:

Compounds with the same formula: AlFeCo₂ (1 entry found)

Compounds with the same elements: Al-Fe-Co (3 entries found)

Space group:

Crystal system	cubic
Space group number	225
Hermann-Mauguin	Fm-3m
Hall	-F 4 2 3
Point group	m-3m

Structure data:

Normalized formula	AlFeCo₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	5.7039
b (Å)	5.7039
c (Å)	5.7039
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	185.569
Density (g/cm³)	7.184

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-360.8 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: AlFeCo₂	1 entry found
Compounds with the same elements: Al-Fe-Co	3 entries found
Binary compounds in Al-Fe system	10 entries found
Binary compounds in Al-Co system	9 entries found
Binary compounds in Fe-Co system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	19.98 μ_B/cell
Averaged magnetic moment	1.25 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.25 T (= 994.7 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	Al	4a	0.000000	0.000000	0.000000	-0.06	.	.
2	Al	4a	0.500000	0.500000	0.000000	-0.06	.	.
3	Al	4a	0.500000	0.000000	0.500000	-0.06	.	.
4	Al	4a	0.000000	0.500000	0.500000	-0.06	.	.
5	Fe	4b	0.000000	0.000000	0.500000	2.76	.	.
6	Fe	4b	0.500000	0.000000	0.000000	2.76	.	.
7	Fe	4b	0.000000	0.500000	0.000000	2.76	.	.
8	Fe	4b	0.500000	0.500000	0.500000	2.76	.	.
9	Co	8c	0.250000	0.250000	0.250000	1.24	.	.
10	Co	8c	0.750000	0.750000	0.750000	1.24	.	.
11	Co	8c	0.250000	0.250000	0.750000	1.24	.	.
12	Co	8c	0.750000	0.750000	0.250000	1.24	.	.
13	Co	8c	0.750000	0.250000	0.750000	1.24	.	.
14	Co	8c	0.250000	0.750000	0.250000	1.24	.	.
15	Co	8c	0.750000	0.250000	0.250000	1.24	.	.
16	Co	8c	0.250000	0.750000	0.750000	1.24	.	.

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

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:

AlFeCo2

ID:

MMD-2480

Explore database:

Compounds with the same formula: AlFeCo2 (1 entry found)

Compounds with the same elements: Al-Fe-Co (3 entries found)

Space group:

Crystal system

cubic

Space group number

225

Hermann-Mauguin

Fm-3m

Hall

-F 4 2 3

Point group

m-3m

Structure data:

Normalized formula

AlFeCo2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7039

b (Å)

5.7039

c (Å)

5.7039

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.569

Density (g/cm3)

7.184

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-360.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: AlFeCo2

1 entry found

Compounds with the same elements: Al-Fe-Co

3 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-Co system

9 entries found

Binary compounds in Fe-Co system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.98 μB/cell

Averaged magnetic moment

1.25 μB/atom

Magnetic polarization, Js = μ0Ms

1.25 T (= 994.7 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

AlFeCo₂

Compounds with the same formula: AlFeCo₂ (1 entry found)

AlFeCo₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: AlFeCo₂

19.98 μ_B/cell

1.25 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.25 T (= 994.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.00 MJ/m³ (= 0.00 meV/cell)