NovoMag Database

Material:

Al₂FeNi

ID:

MMD-2792

Explore database:

Compounds with the same formula: Al₂FeNi (2 entries found)

Compounds with the same elements: Al-Fe-Ni (4 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	Al₂FeNi
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)	5.7444
b (Å)	5.7444
c (Å)	5.7444
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	189.550
Density (g/cm³)	5.905

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-500.1 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Al₂FeNi	2 entries found
Compounds with the same elements: Al-Fe-Ni	4 entries found
Binary compounds in Al-Fe system	10 entries found
Binary compounds in Al-Ni system	13 entries found
Binary compounds in Fe-Ni system	17 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	1.05 μ_B/cell
Averaged magnetic moment	0.07 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.06 T (= 47.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	-0.01 MJ/m³ (= -0.01 meV/cell)
Magnetic easy axis	<111>
Magnetic hardness parameter, κ	1.49

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	8c	0.250000	0.750000	0.250000	-0.01	.	.
2	Al	8c	0.250000	0.250000	0.250000	-0.01	.	.
3	Al	8c	0.250000	0.250000	0.750000	-0.01	.	.
4	Al	8c	0.250000	0.750000	0.750000	-0.01	.	.
5	Al	8c	0.750000	0.750000	0.750000	-0.01	.	.
6	Al	8c	0.750000	0.250000	0.750000	-0.01	.	.
7	Al	8c	0.750000	0.250000	0.250000	-0.01	.	.
8	Al	8c	0.750000	0.750000	0.250000	-0.01	.	.
9	Fe	4b	0.500000	0.500000	0.500000	0.25	.	.
10	Fe	4b	0.500000	0.000000	0.000000	0.26	.	.
11	Fe	4b	0.000000	0.500000	0.000000	0.26	.	.
12	Fe	4b	0.000000	0.000000	0.500000	0.26	.	.
13	Ni	4a	0.000000	0.000000	0.000000	0.05	.	.
14	Ni	4a	0.000000	0.500000	0.500000	0.05	.	.
15	Ni	4a	0.500000	0.000000	0.500000	0.05	.	.
16	Ni	4a	0.500000	0.500000	0.000000	0.05	.	.

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	8c	2	Al	8c	2.87	.
1	Al	8c	3	Al	8c	4.06	.
1	Al	8c	4	Al	8c	2.87	.
1	Al	8c	5	Al	8c	4.06	.
1	Al	8c	6	Al	8c	4.97	.
1	Al	8c	7	Al	8c	4.06	.
1	Al	8c	8	Al	8c	2.87	.
1	Al	8c	9	Fe	4b	2.49	.
1	Al	8c	10	Fe	4b	2.49	.
1	Al	8c	11	Fe	4b	2.49	.
1	Al	8c	12	Fe	4b	2.49	.
1	Al	8c	13	Ni	4a	2.49	.
1	Al	8c	14	Ni	4a	2.49	.
1	Al	8c	15	Ni	4a	2.49	.
1	Al	8c	16	Ni	4a	2.49	.
2	Al	8c	3	Al	8c	2.87	.
2	Al	8c	4	Al	8c	4.06	.
2	Al	8c	5	Al	8c	4.97	.
2	Al	8c	6	Al	8c	4.06	.
2	Al	8c	7	Al	8c	2.87	.
2	Al	8c	8	Al	8c	4.06	.
2	Al	8c	9	Fe	4b	2.49	.
2	Al	8c	10	Fe	4b	2.49	.
2	Al	8c	11	Fe	4b	2.49	.
2	Al	8c	12	Fe	4b	2.49	.
2	Al	8c	13	Ni	4a	2.49	.
2	Al	8c	14	Ni	4a	2.49	.
2	Al	8c	15	Ni	4a	2.49	.
2	Al	8c	16	Ni	4a	2.49	.
3	Al	8c	4	Al	8c	2.87	.
3	Al	8c	5	Al	8c	4.06	.
3	Al	8c	6	Al	8c	2.87	.
3	Al	8c	7	Al	8c	4.06	.
3	Al	8c	8	Al	8c	4.97	.
3	Al	8c	9	Fe	4b	2.49	.
3	Al	8c	10	Fe	4b	2.49	.
3	Al	8c	11	Fe	4b	2.49	.
3	Al	8c	12	Fe	4b	2.49	.
3	Al	8c	13	Ni	4a	2.49	.
3	Al	8c	14	Ni	4a	2.49	.
3	Al	8c	15	Ni	4a	2.49	.
3	Al	8c	16	Ni	4a	2.49	.
4	Al	8c	5	Al	8c	2.87	.
4	Al	8c	6	Al	8c	4.06	.
4	Al	8c	7	Al	8c	4.97	.
4	Al	8c	8	Al	8c	4.06	.
4	Al	8c	9	Fe	4b	2.49	.
4	Al	8c	10	Fe	4b	2.49	.
4	Al	8c	11	Fe	4b	2.49	.
4	Al	8c	12	Fe	4b	2.49	.
4	Al	8c	13	Ni	4a	2.49	.
4	Al	8c	14	Ni	4a	2.49	.
4	Al	8c	15	Ni	4a	2.49	.
4	Al	8c	16	Ni	4a	2.49	.
5	Al	8c	6	Al	8c	2.87	.
5	Al	8c	7	Al	8c	4.06	.
5	Al	8c	8	Al	8c	2.87	.
5	Al	8c	9	Fe	4b	2.49	.
5	Al	8c	10	Fe	4b	2.49	.
5	Al	8c	11	Fe	4b	2.49	.
5	Al	8c	12	Fe	4b	2.49	.
5	Al	8c	13	Ni	4a	2.49	.
5	Al	8c	14	Ni	4a	2.49	.
5	Al	8c	15	Ni	4a	2.49	.
5	Al	8c	16	Ni	4a	2.49	.
6	Al	8c	7	Al	8c	2.87	.
6	Al	8c	8	Al	8c	4.06	.
6	Al	8c	9	Fe	4b	2.49	.
6	Al	8c	10	Fe	4b	2.49	.
6	Al	8c	11	Fe	4b	2.49	.
6	Al	8c	12	Fe	4b	2.49	.
6	Al	8c	13	Ni	4a	2.49	.
6	Al	8c	14	Ni	4a	2.49	.
6	Al	8c	15	Ni	4a	2.49	.
6	Al	8c	16	Ni	4a	2.49	.
7	Al	8c	8	Al	8c	2.87	.
7	Al	8c	9	Fe	4b	2.49	.
7	Al	8c	10	Fe	4b	2.49	.
7	Al	8c	11	Fe	4b	2.49	.
7	Al	8c	12	Fe	4b	2.49	.
7	Al	8c	13	Ni	4a	2.49	.
7	Al	8c	14	Ni	4a	2.49	.
7	Al	8c	15	Ni	4a	2.49	.
7	Al	8c	16	Ni	4a	2.49	.
8	Al	8c	9	Fe	4b	2.49	.
8	Al	8c	10	Fe	4b	2.49	.
8	Al	8c	11	Fe	4b	2.49	.
8	Al	8c	12	Fe	4b	2.49	.
8	Al	8c	13	Ni	4a	2.49	.
8	Al	8c	14	Ni	4a	2.49	.
8	Al	8c	15	Ni	4a	2.49	.
8	Al	8c	16	Ni	4a	2.49	.
9	Fe	4b	10	Fe	4b	4.06	.
9	Fe	4b	11	Fe	4b	4.06	.
9	Fe	4b	12	Fe	4b	4.06	.
9	Fe	4b	13	Ni	4a	4.97	.
9	Fe	4b	14	Ni	4a	2.87	.
9	Fe	4b	15	Ni	4a	2.87	.
9	Fe	4b	16	Ni	4a	2.87	.
10	Fe	4b	11	Fe	4b	4.06	.
10	Fe	4b	12	Fe	4b	4.06	.
10	Fe	4b	13	Ni	4a	2.87	.
10	Fe	4b	14	Ni	4a	4.97	.
10	Fe	4b	15	Ni	4a	2.87	.
10	Fe	4b	16	Ni	4a	2.87	.
11	Fe	4b	12	Fe	4b	4.06	.
11	Fe	4b	13	Ni	4a	2.87	.
11	Fe	4b	14	Ni	4a	2.87	.
11	Fe	4b	15	Ni	4a	4.97	.
11	Fe	4b	16	Ni	4a	2.87	.
12	Fe	4b	13	Ni	4a	2.87	.
12	Fe	4b	14	Ni	4a	2.87	.
12	Fe	4b	15	Ni	4a	2.87	.
12	Fe	4b	16	Ni	4a	4.97	.
13	Ni	4a	14	Ni	4a	4.06	.
13	Ni	4a	15	Ni	4a	4.06	.
13	Ni	4a	16	Ni	4a	4.06	.
14	Ni	4a	15	Ni	4a	4.06	.
14	Ni	4a	16	Ni	4a	4.06	.
15	Ni	4a	16	Ni	4a	4.06	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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:

Al2FeNi

ID:

MMD-2792

Explore database:

Compounds with the same formula: Al2FeNi (2 entries found)

Compounds with the same elements: Al-Fe-Ni (4 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

Al2FeNi

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)

5.7444

b (Å)

5.7444

c (Å)

5.7444

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.550

Density (g/cm3)

5.905

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-500.1 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Al2FeNi

2 entries found

Compounds with the same elements: Al-Fe-Ni

4 entries found

Binary compounds in Al-Fe system

10 entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Fe-Ni system

17 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.05 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic easy axis

<111>

Magnetic hardness parameter, κ

1.49

Atomic positions (fractional coordinates) and site-specific magnetic data:

Al₂FeNi

Compounds with the same formula: Al₂FeNi (2 entries found)

Al₂FeNi

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Al₂FeNi

1.05 μ_B/cell

0.07 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.06 T (= 47.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

-0.01 MJ/m³ (= -0.01 meV/cell)