NovoMag Database

Material:

AlCo₂Ni

ID:

MMD-2514

Explore database:

Compounds with the same formula: AlCo₂Ni (2 entries found)

Compounds with the same elements: Al-Co-Ni (5 entries found)

Space group:

Crystal system	tetragonal
Space group number	139
Hermann-Mauguin	I4/mmm
Hall	-I 4 2
Point group	4/mmm

Structure data:

Normalized formula	AlCo₂Ni
The number of formula units per unit cell	2
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	3.5690
b (Å)	3.5690
c (Å)	7.1120
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	90.589
Density (g/cm³)	7.462

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-243.0 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: AlCo₂Ni	2 entries found
Compounds with the same elements: Al-Co-Ni	5 entries found
Binary compounds in Al-Co system	9 entries found
Binary compounds in Al-Ni system	13 entries found
Binary compounds in Co-Ni system	8 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.81 μ_B/cell
Averaged magnetic moment	0.73 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^a-c	-0.83 MJ/m³ (= -0.47 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	1.37

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	2a	0.000000	0.000000	0.000000	-0.05	.	.
2	Al	2a	0.500000	0.500000	0.500000	-0.05	.	.
3	Co	4d	0.000000	0.500000	0.250000	1.27	.	.
4	Co	4d	0.500000	0.000000	0.250000	1.27	.	.
5	Co	4d	0.500000	0.000000	0.750000	1.27	.	.
6	Co	4d	0.000000	0.500000	0.750000	1.27	.	.
7	Ni	2b	0.500000	0.500000	0.000000	0.55	.	.
8	Ni	2b	0.000000	0.000000	0.500000	0.55	.	.

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	2a	2	Al	2a	4.36	.
1	Al	2a	3	Co	4d	2.52	.
1	Al	2a	4	Co	4d	2.52	.
1	Al	2a	5	Co	4d	2.52	.
1	Al	2a	6	Co	4d	2.52	.
1	Al	2a	7	Ni	2b	2.52	.
1	Al	2a	8	Ni	2b	3.56	.
2	Al	2a	3	Co	4d	2.52	.
2	Al	2a	4	Co	4d	2.52	.
2	Al	2a	5	Co	4d	2.52	.
2	Al	2a	6	Co	4d	2.52	.
2	Al	2a	7	Ni	2b	3.56	.
2	Al	2a	8	Ni	2b	2.52	.
3	Co	4d	4	Co	4d	2.52	.
3	Co	4d	5	Co	4d	4.36	.
3	Co	4d	6	Co	4d	3.56	.
3	Co	4d	7	Ni	2b	2.52	.
3	Co	4d	8	Ni	2b	2.52	.
4	Co	4d	5	Co	4d	3.56	.
4	Co	4d	6	Co	4d	4.36	.
4	Co	4d	7	Ni	2b	2.52	.
4	Co	4d	8	Ni	2b	2.52	.
5	Co	4d	6	Co	4d	2.52	.
5	Co	4d	7	Ni	2b	2.52	.
5	Co	4d	8	Ni	2b	2.52	.
6	Co	4d	7	Ni	2b	2.52	.
6	Co	4d	8	Ni	2b	2.52	.
7	Ni	2b	8	Ni	2b	4.36	.

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) = (18, 18, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

AlCo2Ni

ID:

MMD-2514

Explore database:

Compounds with the same formula: AlCo2Ni (2 entries found)

Compounds with the same elements: Al-Co-Ni (5 entries found)

Space group:

Crystal system

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

AlCo2Ni

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.5690

b (Å)

3.5690

c (Å)

7.1120

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

90.589

Density (g/cm3)

7.462

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-243.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: AlCo2Ni

2 entries found

Compounds with the same elements: Al-Co-Ni

5 entries found

Binary compounds in Al-Co system

9 entries found

Binary compounds in Al-Ni system

13 entries found

Binary compounds in Co-Ni system

8 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.81 μB/cell

Averaged magnetic moment

0.73 μB/atom

Magnetic polarization, Js = μ0Ms

0.75 T (= 596.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.83 MJ/m3 (= -0.47 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.37

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

AlCo₂Ni

Compounds with the same formula: AlCo₂Ni (2 entries found)

AlCo₂Ni

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: AlCo₂Ni

5.81 μ_B/cell

0.73 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.75 T (= 596.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.83 MJ/m³ (= -0.47 meV/cell)