NovoMag Database

Material:

SiNiN₂

ID:

MMD-3333

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	orthorhombic
Space group number	33
Hermann-Mauguin	Pna2_1
Hall	P 2c -2n
Point group	mm2

Structure data:

Normalized formula	SiNiN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.1585
b (Å)	6.3248
c (Å)	4.9676
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	162.076
Density (g/cm³)	4.704

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-367.4 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	Ferromagnetic
Total magnetic moment	7.98 μ_B/cell
Averaged magnetic moment	0.50 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.57 T (= 453.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

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	4a	0.004978	0.575943	0.375133	0.01	.	.
2	Si	4a	0.504978	0.424057	0.624867	0.01	.	.
3	Si	4a	0.504978	0.924057	0.875133	0.01	.	.
4	Si	4a	0.004978	0.075943	0.124867	0.01	.	.
5	Ni	4a	0.001340	0.572345	0.875082	1.40	.	.
6	Ni	4a	0.501340	0.427655	0.124918	1.40	.	.
7	Ni	4a	0.501340	0.927655	0.375082	1.40	.	.
8	Ni	4a	0.001340	0.072345	0.624918	1.40	.	.
9	N	4a	0.356862	0.558743	0.399988	0.18	.	.
10	N	4a	0.856862	0.441257	0.600012	0.18	.	.
11	N	4a	0.856862	0.941257	0.899988	0.18	.	.
12	N	4a	0.356862	0.058743	0.100012	0.18	.	.
13	N	4a	0.406820	0.600469	0.848449	0.17	.	.
14	N	4a	0.906820	0.399531	0.151551	0.17	.	.
15	N	4a	0.906820	0.899531	0.348449	0.17	.	.
16	N	4a	0.406820	0.100469	0.651551	0.17	.	.

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	4a	2	Si	4a	3.02	.
1	Si	4a	3	Si	4a	4.20	.
1	Si	4a	4	Si	4a	3.40	.
1	Si	4a	5	Ni	4a	2.48	.
1	Si	4a	6	Ni	4a	3.00	.
1	Si	4a	7	Ni	4a	3.39	.
1	Si	4a	8	Ni	4a	3.38	.
1	Si	4a	9	N	4a	1.82	.
1	Si	4a	10	N	4a	1.60	.
1	Si	4a	11	N	4a	3.39	.
1	Si	4a	12	N	4a	3.81	.
1	Si	4a	13	N	4a	3.14	.
1	Si	4a	14	N	4a	1.65	.
1	Si	4a	15	N	4a	2.11	.
1	Si	4a	16	N	4a	3.90	.
2	Si	4a	3	Si	4a	3.40	.
2	Si	4a	4	Si	4a	4.20	.
2	Si	4a	5	Ni	4a	3.00	.
2	Si	4a	6	Ni	4a	2.48	.
2	Si	4a	7	Ni	4a	3.38	.
2	Si	4a	8	Ni	4a	3.39	.
2	Si	4a	9	N	4a	1.60	.
2	Si	4a	10	N	4a	1.82	.
2	Si	4a	11	N	4a	3.81	.
2	Si	4a	12	N	4a	3.39	.
2	Si	4a	13	N	4a	1.65	.
2	Si	4a	14	N	4a	3.14	.
2	Si	4a	15	N	4a	3.90	.
2	Si	4a	16	N	4a	2.11	.
3	Si	4a	4	Si	4a	3.02	.
3	Si	4a	5	Ni	4a	3.39	.
3	Si	4a	6	Ni	4a	3.38	.
3	Si	4a	7	Ni	4a	2.48	.
3	Si	4a	8	Ni	4a	3.00	.
3	Si	4a	9	N	4a	3.39	.
3	Si	4a	10	N	4a	3.81	.
3	Si	4a	11	N	4a	1.82	.
3	Si	4a	12	N	4a	1.60	.
3	Si	4a	13	N	4a	2.11	.
3	Si	4a	14	N	4a	3.90	.
3	Si	4a	15	N	4a	3.14	.
3	Si	4a	16	N	4a	1.65	.
4	Si	4a	5	Ni	4a	3.38	.
4	Si	4a	6	Ni	4a	3.39	.
4	Si	4a	7	Ni	4a	3.00	.
4	Si	4a	8	Ni	4a	2.48	.
4	Si	4a	9	N	4a	3.81	.
4	Si	4a	10	N	4a	3.39	.
4	Si	4a	11	N	4a	1.60	.
4	Si	4a	12	N	4a	1.82	.
4	Si	4a	13	N	4a	3.90	.
4	Si	4a	14	N	4a	2.11	.
4	Si	4a	15	N	4a	1.65	.
4	Si	4a	16	N	4a	3.14	.
5	Ni	4a	6	Ni	4a	3.01	.
5	Ni	4a	7	Ni	4a	4.23	.
5	Ni	4a	8	Ni	4a	3.40	.
5	Ni	4a	9	N	4a	2.99	.
5	Ni	4a	10	N	4a	1.76	.
5	Ni	4a	11	N	4a	2.45	.
5	Ni	4a	12	N	4a	3.75	.
5	Ni	4a	13	N	4a	2.10	.
5	Ni	4a	14	N	4a	1.82	.
5	Ni	4a	15	N	4a	3.17	.
5	Ni	4a	16	N	4a	3.81	.
6	Ni	4a	7	Ni	4a	3.40	.
6	Ni	4a	8	Ni	4a	4.23	.
6	Ni	4a	9	N	4a	1.76	.
6	Ni	4a	10	N	4a	2.99	.
6	Ni	4a	11	N	4a	3.75	.
6	Ni	4a	12	N	4a	2.45	.
6	Ni	4a	13	N	4a	1.82	.
6	Ni	4a	14	N	4a	2.10	.
6	Ni	4a	15	N	4a	3.81	.
6	Ni	4a	16	N	4a	3.17	.
7	Ni	4a	8	Ni	4a	3.01	.
7	Ni	4a	9	N	4a	2.45	.
7	Ni	4a	10	N	4a	3.75	.
7	Ni	4a	11	N	4a	2.99	.
7	Ni	4a	12	N	4a	1.76	.
7	Ni	4a	13	N	4a	3.17	.
7	Ni	4a	14	N	4a	3.81	.
7	Ni	4a	15	N	4a	2.10	.
7	Ni	4a	16	N	4a	1.82	.
8	Ni	4a	9	N	4a	3.75	.
8	Ni	4a	10	N	4a	2.45	.
8	Ni	4a	11	N	4a	1.76	.
8	Ni	4a	12	N	4a	2.99	.
8	Ni	4a	13	N	4a	3.81	.
8	Ni	4a	14	N	4a	3.17	.
8	Ni	4a	15	N	4a	1.82	.
8	Ni	4a	16	N	4a	2.10	.
9	N	4a	10	N	4a	2.86	.
9	N	4a	11	N	4a	4.32	.
9	N	4a	12	N	4a	3.50	.
9	N	4a	13	N	4a	2.26	.
9	N	4a	14	N	4a	2.82	.
9	N	4a	15	N	4a	3.18	.
9	N	4a	16	N	4a	3.17	.
10	N	4a	11	N	4a	3.50	.
10	N	4a	12	N	4a	4.32	.
10	N	4a	13	N	4a	2.82	.
10	N	4a	14	N	4a	2.26	.
10	N	4a	15	N	4a	3.17	.
10	N	4a	16	N	4a	3.18	.
11	N	4a	12	N	4a	2.86	.
11	N	4a	13	N	4a	3.18	.
11	N	4a	14	N	4a	3.17	.
11	N	4a	15	N	4a	2.26	.
11	N	4a	16	N	4a	2.82	.
12	N	4a	13	N	4a	3.17	.
12	N	4a	14	N	4a	3.18	.
12	N	4a	15	N	4a	2.82	.
12	N	4a	16	N	4a	2.26	.
13	N	4a	14	N	4a	3.25	.
13	N	4a	15	N	4a	4.05	.
13	N	4a	16	N	4a	3.31	.
14	N	4a	15	N	4a	3.31	.
14	N	4a	16	N	4a	4.05	.
15	N	4a	16	N	4a	3.25	.

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

Material:

SiNiN2

ID:

MMD-3333

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

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

SiNiN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.1585

b (Å)

6.3248

c (Å)

4.9676

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

162.076

Density (g/cm3)

4.704

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-367.4 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

Ferromagnetic

Total magnetic moment

7.98 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.57 T (= 453.6 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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:

SiNiN₂

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

SiNiN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: SiNiN₂

7.98 μ_B/cell

0.50 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.57 T (= 453.6 emu/cm³)

Curie temperature, T_C