NovoMag Database

Material:

AlCoNi₆

ID:

MMD-2664

Explore database:

Compounds with the same formula: AlCoNi₆ (1 entry found)

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

Space group:

Crystal system	tetragonal
Space group number	123
Hermann-Mauguin	P4/mmm
Hall	-P 4 2
Point group	4/mmm

Structure data:

Normalized formula	AlCoNi₆
The number of formula units per unit cell	1
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	3.5228
b (Å)	3.5228
c (Å)	7.0729
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	87.773
Density (g/cm³)	8.288

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-202.0 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: AlCoNi₆	1 entry 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	4.64 μ_B/cell
Averaged magnetic moment	0.58 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.62 T (= 493.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.20 MJ/m³ (= 0.11 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.81

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	1a	0.000000	0.000000	0.000000	-0.02	.	.
2	Co	1b	0.000000	0.000000	0.500000	1.86	.	.
3	Ni	1c	0.500000	0.500000	0.000000	0.34	.	.
4	Ni	1d	0.500000	0.500000	0.500000	0.63	.	.
5	Ni	4i	0.500000	0.000000	0.256225	0.52	.	.
6	Ni	4i	0.500000	0.000000	0.743775	0.52	.	.
7	Ni	4i	0.000000	0.500000	0.256225	0.52	.	.
8	Ni	4i	0.000000	0.500000	0.743775	0.52	.	.

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	1a	2	Co	1b	3.54	.
1	Al	1a	3	Ni	1c	2.49	.
1	Al	1a	4	Ni	1d	4.33	.
1	Al	1a	5	Ni	4i	2.53	.
1	Al	1a	6	Ni	4i	2.53	.
1	Al	1a	7	Ni	4i	2.53	.
1	Al	1a	8	Ni	4i	2.53	.
2	Co	1b	3	Ni	1c	4.33	.
2	Co	1b	4	Ni	1d	2.49	.
2	Co	1b	5	Ni	4i	2.46	.
2	Co	1b	6	Ni	4i	2.46	.
2	Co	1b	7	Ni	4i	2.46	.
2	Co	1b	8	Ni	4i	2.46	.
3	Ni	1c	4	Ni	1d	3.54	.
3	Ni	1c	5	Ni	4i	2.53	.
3	Ni	1c	6	Ni	4i	2.53	.
3	Ni	1c	7	Ni	4i	2.53	.
3	Ni	1c	8	Ni	4i	2.53	.
4	Ni	1d	5	Ni	4i	2.46	.
4	Ni	1d	6	Ni	4i	2.46	.
4	Ni	1d	7	Ni	4i	2.46	.
4	Ni	1d	8	Ni	4i	2.46	.
5	Ni	4i	6	Ni	4i	3.45	.
5	Ni	4i	7	Ni	4i	2.49	.
5	Ni	4i	8	Ni	4i	4.25	.
6	Ni	4i	7	Ni	4i	4.25	.
6	Ni	4i	8	Ni	4i	2.49	.
7	Ni	4i	8	Ni	4i	3.45	.

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:

AlCoNi6

ID:

MMD-2664

Explore database:

Compounds with the same formula: AlCoNi6 (1 entry found)

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

Space group:

Crystal system

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

AlCoNi6

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

3.5228

b (Å)

3.5228

c (Å)

7.0729

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

87.773

Density (g/cm3)

8.288

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-202.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: AlCoNi6

1 entry 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

4.64 μB/cell

Averaged magnetic moment

0.58 μB/atom

Magnetic polarization, Js = μ0Ms

0.62 T (= 493.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.20 MJ/m3 (= 0.11 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.81

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

AlCoNi₆

Compounds with the same formula: AlCoNi₆ (1 entry found)

AlCoNi₆

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: AlCoNi₆

4.64 μ_B/cell

0.58 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.62 T (= 493.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.20 MJ/m³ (= 0.11 meV/cell)