NovoMag Database

Material:

ScNi₃

ID:

MMD-1500

Explore database:

Compounds with the same formula: ScNi₃ (2 entries found)

Compounds with the same elements: Sc-Ni (7 entries found)

Space group:

Crystal system	hexagonal
Space group number	194
Hermann-Mauguin	P6_3/mmc
Hall	-P 6c 2c
Point group	6/mmm

Structure data:

Normalized formula	ScNi₃
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	2
Structure search	MP

Lattice parameters:

a (Å)	5.3017
b (Å)	5.3017
c (Å)	4.2216
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	102.764
Density (g/cm³)	7.143

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-387.5 meV/atom
Formation energy above hull	34.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ScNi₃	2 entries found
Compounds with the same elements: Sc-Ni	7 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.79 μ_B/cell
Averaged magnetic moment	0.10 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.09 T (= 71.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-0.02 MJ/m³ (= -0.02 meV/cell)
Magnetic easy axis	ab plane
Magnetic hardness parameter, κ	1.91

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	Sc	2d	0.333333	0.666667	0.750000	-0.03	.	.
2	Sc	2d	0.666667	0.333333	0.250000	-0.03	.	.
3	Ni	6h	0.157640	0.315280	0.250000	0.16	.	.
4	Ni	6h	0.684720	0.842360	0.250000	0.16	.	.
5	Ni	6h	0.157640	0.842360	0.250000	0.16	.	.
6	Ni	6h	0.842360	0.684720	0.750000	0.16	.	.
7	Ni	6h	0.315280	0.157640	0.750000	0.16	.	.
8	Ni	6h	0.842360	0.157640	0.750000	0.16	.	.

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	Sc	2d	2	Sc	2d	3.72	.
1	Sc	2d	3	Ni	6h	2.66	.
1	Sc	2d	4	Ni	6h	2.66	.
1	Sc	2d	5	Ni	6h	2.66	.
1	Sc	2d	6	Ni	6h	2.65	.
1	Sc	2d	7	Ni	6h	2.65	.
1	Sc	2d	8	Ni	6h	2.65	.
2	Sc	2d	3	Ni	6h	2.65	.
2	Sc	2d	4	Ni	6h	2.65	.
2	Sc	2d	5	Ni	6h	2.65	.
2	Sc	2d	6	Ni	6h	2.66	.
2	Sc	2d	7	Ni	6h	2.66	.
2	Sc	2d	8	Ni	6h	2.66	.
3	Ni	6h	4	Ni	6h	2.51	.
3	Ni	6h	5	Ni	6h	2.51	.
3	Ni	6h	6	Ni	6h	3.58	.
3	Ni	6h	7	Ni	6h	2.56	.
3	Ni	6h	8	Ni	6h	2.56	.
4	Ni	6h	5	Ni	6h	2.51	.
4	Ni	6h	6	Ni	6h	2.56	.
4	Ni	6h	7	Ni	6h	3.58	.
4	Ni	6h	8	Ni	6h	2.56	.
5	Ni	6h	6	Ni	6h	2.56	.
5	Ni	6h	7	Ni	6h	2.56	.
5	Ni	6h	8	Ni	6h	3.58	.
6	Ni	6h	7	Ni	6h	2.51	.
6	Ni	6h	8	Ni	6h	2.51	.
7	Ni	6h	8	Ni	6h	2.51	.

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) = (14, 14, 14) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

ScNi3

ID:

MMD-1500

Explore database:

Compounds with the same formula: ScNi3 (2 entries found)

Compounds with the same elements: Sc-Ni (7 entries found)

Space group:

Crystal system

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

ScNi3

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.3017

b (Å)

5.3017

c (Å)

4.2216

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

102.764

Density (g/cm3)

7.143

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-387.5 meV/atom

Formation energy above hull

34.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: ScNi3

2 entries found

Compounds with the same elements: Sc-Ni

7 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.79 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-0.02 MJ/m3 (= -0.02 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.91

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

ScNi₃

Compounds with the same formula: ScNi₃ (2 entries found)

ScNi₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: ScNi₃

0.79 μ_B/cell

0.10 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.09 T (= 71.6 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-0.02 MJ/m³ (= -0.02 meV/cell)