NovoMag Database

Material:

MnAlNi₆

ID:

MMD-2572

Explore database:

Compounds with the same formula: MnAlNi₆ (1 entry found)

Compounds with the same elements: Mn-Al-Ni (4 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	MnAlNi₆
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)	3.5238
b (Å)	3.5238
c (Å)	7.0935
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	88.081
Density (g/cm³)	8.183

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-252.8 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: MnAlNi₆	1 entry found
Compounds with the same elements: Mn-Al-Ni	4 entries found
Binary compounds in Mn-Al system	11 entries found
Binary compounds in Mn-Ni system	5 entries found
Binary compounds in Al-Ni system	13 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	4.91 μ_B/cell
Averaged magnetic moment	0.61 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.65 T (= 517.3 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.14 MJ/m³ (= -0.07 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	0.64

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	Mn	1b	0.000000	0.000000	0.500000	2.89	.	.
2	Al	1a	0.000000	0.000000	0.000000	-0.02	.	.
3	Ni	1c	0.500000	0.500000	0.000000	0.24	.	.
4	Ni	1d	0.500000	0.500000	0.500000	0.42	.	.
5	Ni	4i	0.500000	0.000000	0.258412	0.37	.	.
6	Ni	4i	0.500000	0.000000	0.741588	0.37	.	.
7	Ni	4i	0.000000	0.500000	0.258412	0.37	.	.
8	Ni	4i	0.000000	0.500000	0.741588	0.37	.	.

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	Mn	1b	2	Al	1a	3.55	.
1	Mn	1b	3	Ni	1c	4.33	.
1	Mn	1b	4	Ni	1d	2.49	.
1	Mn	1b	5	Ni	4i	2.46	.
1	Mn	1b	6	Ni	4i	2.46	.
1	Mn	1b	7	Ni	4i	2.46	.
1	Mn	1b	8	Ni	4i	2.46	.
2	Al	1a	3	Ni	1c	2.49	.
2	Al	1a	4	Ni	1d	4.33	.
2	Al	1a	5	Ni	4i	2.54	.
2	Al	1a	6	Ni	4i	2.54	.
2	Al	1a	7	Ni	4i	2.54	.
2	Al	1a	8	Ni	4i	2.54	.
3	Ni	1c	4	Ni	1d	3.55	.
3	Ni	1c	5	Ni	4i	2.54	.
3	Ni	1c	6	Ni	4i	2.54	.
3	Ni	1c	7	Ni	4i	2.54	.
3	Ni	1c	8	Ni	4i	2.54	.
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	3.43	.
5	Ni	4i	7	Ni	4i	2.49	.
5	Ni	4i	8	Ni	4i	4.24	.
6	Ni	4i	7	Ni	4i	4.24	.
6	Ni	4i	8	Ni	4i	2.49	.
7	Ni	4i	8	Ni	4i	3.43	.

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:

MnAlNi6

ID:

MMD-2572

Explore database:

Compounds with the same formula: MnAlNi6 (1 entry found)

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

MnAlNi6

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)

3.5238

b (Å)

3.5238

c (Å)

7.0935

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

88.081

Density (g/cm3)

8.183

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-252.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnAlNi6

1 entry found

Compounds with the same elements: Mn-Al-Ni

4 entries found

Binary compounds in Mn-Al system

11 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Al-Ni system

13 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.91 μB/cell

Averaged magnetic moment

0.61 μB/atom

Magnetic polarization, Js = μ0Ms

0.65 T (= 517.3 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.14 MJ/m3 (= -0.07 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.64

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

MnAlNi₆

Compounds with the same formula: MnAlNi₆ (1 entry found)

MnAlNi₆

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnAlNi₆

4.91 μ_B/cell

0.61 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.65 T (= 517.3 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.14 MJ/m³ (= -0.07 meV/cell)