NovoMag Database

Material:

Mn₃SiN₄

ID:

MMD-2935

Explore database:

Compounds with the same formula: Mn₃SiN₄ (1 entry found)

Compounds with the same elements: Mn-Si-N (9 entries found)

Space group:

Crystal system	orthorhombic
Space group number	31
Hermann-Mauguin	Pmn2_1
Hall	P 2ac -2
Point group	mm2

Structure data:

Normalized formula	Mn₃SiN₄
The number of formula units per unit cell	2
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	6
Structure search	MP

Lattice parameters:

a (Å)	6.3986
b (Å)	5.4303
c (Å)	4.5976
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	159.747
Density (g/cm³)	5.175

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-326.4 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: Mn₃SiN₄	1 entry found
Compounds with the same elements: Mn-Si-N	9 entries found
Binary compounds in Mn-Si system	11 entries found
Binary compounds in Mn-N system	12 entries found
Binary compounds in Si-N system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	14.25 μ_B/cell
Averaged magnetic moment	0.89 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.04 T (= 827.6 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	Mn	4b	0.426862	0.637377	0.775023	1.99	.	.
2	Mn	4b	0.426862	0.637377	0.224977	1.99	.	.
3	Mn	4b	0.926862	0.362623	0.724977	1.99	.	.
4	Mn	4b	0.926862	0.362623	0.275023	1.99	.	.
5	Mn	2a	0.931409	0.770275	0.500000	1.99	.	.
6	Mn	2a	0.431409	0.229725	0.000000	1.99	.	.
7	Si	2a	0.951958	0.872000	0.000000	0.02	.	.
8	Si	2a	0.451958	0.128000	0.500000	0.02	.	.
9	N	4b	0.336392	0.295149	0.715057	-0.01	.	.
10	N	4b	0.336392	0.295149	0.284943	-0.01	.	.
11	N	4b	0.836392	0.704851	0.784943	-0.01	.	.
12	N	4b	0.836392	0.704851	0.215057	-0.01	.	.
13	N	2a	0.342672	0.818792	0.500000	-0.02	.	.
14	N	2a	0.842672	0.181208	0.000000	-0.02	.	.
15	N	2a	0.832416	0.127386	0.500000	-0.00	.	.
16	N	2a	0.332416	0.872614	0.000000	-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	Mn	4b	2	Mn	4b	2.07	.
1	Mn	4b	3	Mn	4b	3.54	.
1	Mn	4b	4	Mn	4b	4.21	.
1	Mn	4b	5	Mn	2a	3.49	.
1	Mn	4b	6	Mn	2a	2.44	.
1	Mn	4b	7	Si	2a	3.45	.
1	Mn	4b	8	Si	2a	2.95	.
1	Mn	4b	9	N	4b	1.97	.
1	Mn	4b	10	N	4b	2.98	.
1	Mn	4b	11	N	4b	2.65	.
1	Mn	4b	12	N	4b	3.33	.
1	Mn	4b	13	N	2a	1.69	.
1	Mn	4b	14	N	2a	3.78	.
1	Mn	4b	15	N	2a	3.93	.
1	Mn	4b	16	N	2a	1.75	.
2	Mn	4b	3	Mn	4b	4.21	.
2	Mn	4b	4	Mn	4b	3.54	.
2	Mn	4b	5	Mn	2a	3.49	.
2	Mn	4b	6	Mn	2a	2.44	.
2	Mn	4b	7	Si	2a	3.45	.
2	Mn	4b	8	Si	2a	2.95	.
2	Mn	4b	9	N	4b	2.98	.
2	Mn	4b	10	N	4b	1.97	.
2	Mn	4b	11	N	4b	3.33	.
2	Mn	4b	12	N	4b	2.65	.
2	Mn	4b	13	N	2a	1.69	.
2	Mn	4b	14	N	2a	3.78	.
2	Mn	4b	15	N	2a	3.93	.
2	Mn	4b	16	N	2a	1.75	.
3	Mn	4b	4	Mn	4b	2.07	.
3	Mn	4b	5	Mn	2a	2.44	.
3	Mn	4b	6	Mn	2a	3.49	.
3	Mn	4b	7	Si	2a	2.95	.
3	Mn	4b	8	Si	2a	3.45	.
3	Mn	4b	9	N	4b	2.65	.
3	Mn	4b	10	N	4b	3.33	.
3	Mn	4b	11	N	4b	1.97	.
3	Mn	4b	12	N	4b	2.98	.
3	Mn	4b	13	N	2a	3.78	.
3	Mn	4b	14	N	2a	1.69	.
3	Mn	4b	15	N	2a	1.75	.
3	Mn	4b	16	N	2a	3.93	.
4	Mn	4b	5	Mn	2a	2.44	.
4	Mn	4b	6	Mn	2a	3.49	.
4	Mn	4b	7	Si	2a	2.95	.
4	Mn	4b	8	Si	2a	3.45	.
4	Mn	4b	9	N	4b	3.33	.
4	Mn	4b	10	N	4b	2.65	.
4	Mn	4b	11	N	4b	2.98	.
4	Mn	4b	12	N	4b	1.97	.
4	Mn	4b	13	N	2a	3.78	.
4	Mn	4b	14	N	2a	1.69	.
4	Mn	4b	15	N	2a	1.75	.
4	Mn	4b	16	N	2a	3.93	.
5	Mn	2a	6	Mn	2a	4.66	.
5	Mn	2a	7	Si	2a	2.37	.
5	Mn	2a	8	Si	2a	3.63	.
5	Mn	2a	9	N	4b	3.79	.
5	Mn	2a	10	N	4b	3.79	.
5	Mn	2a	11	N	4b	1.49	.
5	Mn	2a	12	N	4b	1.49	.
5	Mn	2a	13	N	2a	2.64	.
5	Mn	2a	14	N	2a	3.25	.
5	Mn	2a	15	N	2a	2.04	.
5	Mn	2a	16	N	2a	3.49	.
6	Mn	2a	7	Si	2a	3.63	.
6	Mn	2a	8	Si	2a	2.37	.
6	Mn	2a	9	N	4b	1.49	.
6	Mn	2a	10	N	4b	1.49	.
6	Mn	2a	11	N	4b	3.79	.
6	Mn	2a	12	N	4b	3.79	.
6	Mn	2a	13	N	2a	3.25	.
6	Mn	2a	14	N	2a	2.64	.
6	Mn	2a	15	N	2a	3.49	.
6	Mn	2a	16	N	2a	2.04	.
7	Si	2a	8	Si	2a	4.18	.
7	Si	2a	9	N	4b	3.61	.
7	Si	2a	10	N	4b	3.61	.
7	Si	2a	11	N	4b	1.53	.
7	Si	2a	12	N	4b	1.53	.
7	Si	2a	13	N	2a	3.41	.
7	Si	2a	14	N	2a	1.82	.
7	Si	2a	15	N	2a	2.79	.
7	Si	2a	16	N	2a	2.43	.
8	Si	2a	9	N	4b	1.53	.
8	Si	2a	10	N	4b	1.53	.
8	Si	2a	11	N	4b	3.61	.
8	Si	2a	12	N	4b	3.61	.
8	Si	2a	13	N	2a	1.82	.
8	Si	2a	14	N	2a	3.41	.
8	Si	2a	15	N	2a	2.43	.
8	Si	2a	16	N	2a	2.79	.
9	N	4b	10	N	4b	1.98	.
9	N	4b	11	N	4b	3.91	.
9	N	4b	12	N	4b	4.52	.
9	N	4b	13	N	2a	2.77	.
9	N	4b	14	N	2a	3.48	.
9	N	4b	15	N	2a	3.45	.
9	N	4b	16	N	2a	2.64	.
10	N	4b	11	N	4b	4.52	.
10	N	4b	12	N	4b	3.91	.
10	N	4b	13	N	2a	2.77	.
10	N	4b	14	N	2a	3.48	.
10	N	4b	15	N	2a	3.45	.
10	N	4b	16	N	2a	2.64	.
11	N	4b	12	N	4b	1.98	.
11	N	4b	13	N	2a	3.48	.
11	N	4b	14	N	2a	2.77	.
11	N	4b	15	N	2a	2.64	.
11	N	4b	16	N	2a	3.45	.
12	N	4b	13	N	2a	3.48	.
12	N	4b	14	N	2a	2.77	.
12	N	4b	15	N	2a	2.64	.
12	N	4b	16	N	2a	3.45	.
13	N	2a	14	N	2a	4.40	.
13	N	2a	15	N	2a	3.55	.
13	N	2a	16	N	2a	2.32	.
14	N	2a	15	N	2a	2.32	.
14	N	2a	16	N	2a	3.55	.
15	N	2a	16	N	2a	4.18	.

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:

Mn3SiN4

ID:

MMD-2935

Explore database:

Compounds with the same formula: Mn3SiN4 (1 entry found)

Compounds with the same elements: Mn-Si-N (9 entries found)

Space group:

Crystal system

orthorhombic

Space group number

31

Hermann-Mauguin

Pmn2_1

Hall

P 2ac -2

Point group

mm2

Structure data:

Normalized formula

Mn3SiN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

6.3986

b (Å)

5.4303

c (Å)

4.5976

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

159.747

Density (g/cm3)

5.175

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-326.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3SiN4

1 entry found

Compounds with the same elements: Mn-Si-N

9 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Si-N system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.25 μB/cell

Averaged magnetic moment

0.89 μB/atom

Magnetic polarization, Js = μ0Ms

1.04 T (= 827.6 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:

Mn₃SiN₄

Compounds with the same formula: Mn₃SiN₄ (1 entry found)

Mn₃SiN₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃SiN₄

14.25 μ_B/cell

0.89 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.04 T (= 827.6 emu/cm³)

Curie temperature, T_C