NovoMag Database

Material:

SiNiN₂

ID:

MMD-3339

Explore database:

Compounds with the same formula: SiNiN₂ (3 entries found)

Compounds with the same elements: Si-Ni-N (4 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	SiNiN₂
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)	2.7233
b (Å)	2.7233
c (Å)	11.7168
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	75.252
Density (g/cm³)	5.066

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	139.4 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: SiNiN₂	3 entries found
Compounds with the same elements: Si-Ni-N	4 entries found
Binary compounds in Si-Ni system	11 entries found
Binary compounds in Si-N system	No entries found
Binary compounds in Ni-N system	10 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	non-magnetic
Total magnetic moment	0.00 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 emu/cm³)

Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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	Si	2c	0.333333	0.666667	0.250000	-0.00	.	.
2	Si	2c	0.666667	0.333333	0.750000	-0.00	.	.
3	Ni	2a	0.000000	0.000000	0.000000	0.00	.	.
4	Ni	2a	0.000000	0.000000	0.500000	0.00	.	.
5	N	4e	0.000000	0.000000	0.844887	0.00	.	.
6	N	4e	0.000000	0.000000	0.155113	0.00	.	.
7	N	4e	0.000000	0.000000	0.344887	0.00	.	.
8	N	4e	0.000000	0.000000	0.655113	0.00	.	.

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	Si	2c	2	Si	2c	6.07	.
1	Si	2c	3	Ni	2a	3.32	.
1	Si	2c	4	Ni	2a	3.32	.
1	Si	2c	5	N	4e	5.00	.
1	Si	2c	6	N	4e	1.93	.
1	Si	2c	7	N	4e	1.93	.
1	Si	2c	8	N	4e	5.00	.
2	Si	2c	3	Ni	2a	3.32	.
2	Si	2c	4	Ni	2a	3.32	.
2	Si	2c	5	N	4e	1.93	.
2	Si	2c	6	N	4e	5.00	.
2	Si	2c	7	N	4e	5.00	.
2	Si	2c	8	N	4e	1.93	.
3	Ni	2a	4	Ni	2a	5.86	.
3	Ni	2a	5	N	4e	1.82	.
3	Ni	2a	6	N	4e	1.82	.
3	Ni	2a	7	N	4e	4.04	.
3	Ni	2a	8	N	4e	4.04	.
4	Ni	2a	5	N	4e	4.04	.
4	Ni	2a	6	N	4e	4.04	.
4	Ni	2a	7	N	4e	1.82	.
4	Ni	2a	8	N	4e	1.82	.
5	N	4e	6	N	4e	3.63	.
5	N	4e	7	N	4e	5.86	.
5	N	4e	8	N	4e	2.22	.
6	N	4e	7	N	4e	2.22	.
6	N	4e	8	N	4e	5.86	.
7	N	4e	8	N	4e	3.63	.

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) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

SiNiN2

ID:

MMD-3339

Explore database:

Compounds with the same formula: SiNiN2 (3 entries found)

Compounds with the same elements: Si-Ni-N (4 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

SiNiN2

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)

2.7233

b (Å)

2.7233

c (Å)

11.7168

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

75.252

Density (g/cm3)

5.066

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

139.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: SiNiN2

3 entries found

Compounds with the same elements: Si-Ni-N

4 entries found

Binary compounds in Si-Ni system

11 entries found

Binary compounds in Si-N system

No entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)

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:

DFT calculations

LMTO-GF calculations

SiNiN₂

Compounds with the same formula: SiNiN₂ (3 entries found)

SiNiN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: SiNiN₂

0.00 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)