NovoMag Database

Material:

Mn₃SiNi

ID:

MMD-2508

Explore database:

Compounds with the same formula: Mn₃SiNi (1 entry found)

Compounds with the same elements: Mn-Si-Ni (12 entries found)

Space group:

Crystal system	cubic
Space group number	198
Hermann-Mauguin	P2_13
Hall	P 2ac 2ab 3
Point group	23

Structure data:

Normalized formula	Mn₃SiNi
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	3
Structure search	MP

Lattice parameters:

a (Å)	6.0535
b (Å)	6.0535
c (Å)	6.0535
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	221.831
Density (g/cm³)	7.533

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-199.9 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: Mn₃SiNi	1 entry found
Compounds with the same elements: Mn-Si-Ni	12 entries found
Binary compounds in Mn-Si system	11 entries found
Binary compounds in Mn-Ni system	5 entries found
Binary compounds in Si-Ni system	11 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	14.75 μ_B/cell
Averaged magnetic moment	0.74 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.77 T (= 612.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^d-a	0.01 MJ/m³ (= 0.01 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	0.12

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	12b	0.123281	0.203598	0.454707	1.21	.	.
2	Mn	12b	0.376719	0.796402	0.954707	1.21	.	.
3	Mn	12b	0.876719	0.703598	0.045293	1.21	.	.
4	Mn	12b	0.454707	0.123281	0.203598	1.21	.	.
5	Mn	12b	0.623281	0.296402	0.545293	1.21	.	.
6	Mn	12b	0.954707	0.376719	0.796402	1.21	.	.
7	Mn	12b	0.045293	0.876719	0.703598	1.21	.	.
8	Mn	12b	0.545293	0.623281	0.296402	1.21	.	.
9	Mn	12b	0.203598	0.454707	0.123281	1.21	.	.
10	Mn	12b	0.703598	0.045293	0.876719	1.21	.	.
11	Mn	12b	0.296402	0.545293	0.623281	1.21	.	.
12	Mn	12b	0.796402	0.954707	0.376719	1.21	.	.
13	Si	4a	0.062755	0.062755	0.062755	-0.04	.	.
14	Si	4a	0.437245	0.937245	0.562755	-0.04	.	.
15	Si	4a	0.937245	0.562755	0.437245	-0.04	.	.
16	Si	4a	0.562755	0.437245	0.937245	-0.04	.	.
17	Ni	4a	0.686714	0.686714	0.686714	0.05	.	.
18	Ni	4a	0.813286	0.313286	0.186714	0.05	.	.
19	Ni	4a	0.313286	0.186714	0.813286	0.05	.	.
20	Ni	4a	0.186714	0.813286	0.313286	0.05	.	.

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	12b	2	Mn	12b	4.19	.
1	Mn	12b	3	Mn	12b	4.19	.
1	Mn	12b	4	Mn	12b	2.56	.
1	Mn	12b	5	Mn	12b	3.13	.
1	Mn	12b	6	Mn	12b	2.53	.
1	Mn	12b	7	Mn	12b	2.53	.
1	Mn	12b	8	Mn	12b	3.73	.
1	Mn	12b	9	Mn	12b	2.56	.
1	Mn	12b	10	Mn	12b	3.73	.
1	Mn	12b	11	Mn	12b	2.53	.
1	Mn	12b	12	Mn	12b	2.53	.
1	Mn	12b	13	Si	4a	2.55	.
1	Mn	12b	14	Si	4a	2.58	.
1	Mn	12b	15	Si	4a	2.45	.
1	Mn	12b	16	Si	4a	4.20	.
1	Mn	12b	17	Ni	4a	4.18	.
1	Mn	12b	18	Ni	4a	2.57	.
1	Mn	12b	19	Ni	4a	2.46	.
1	Mn	12b	20	Ni	4a	2.54	.
2	Mn	12b	3	Mn	12b	3.13	.
2	Mn	12b	4	Mn	12b	2.53	.
2	Mn	12b	5	Mn	12b	4.19	.
2	Mn	12b	6	Mn	12b	3.73	.
2	Mn	12b	7	Mn	12b	2.56	.
2	Mn	12b	8	Mn	12b	2.53	.
2	Mn	12b	9	Mn	12b	2.53	.
2	Mn	12b	10	Mn	12b	2.53	.
2	Mn	12b	11	Mn	12b	2.56	.
2	Mn	12b	12	Mn	12b	3.73	.
2	Mn	12b	13	Si	4a	2.58	.
2	Mn	12b	14	Si	4a	2.55	.
2	Mn	12b	15	Si	4a	4.20	.
2	Mn	12b	16	Si	4a	2.45	.
2	Mn	12b	17	Ni	4a	2.57	.
2	Mn	12b	18	Ni	4a	4.18	.
2	Mn	12b	19	Ni	4a	2.54	.
2	Mn	12b	20	Ni	4a	2.46	.
3	Mn	12b	4	Mn	12b	3.73	.
3	Mn	12b	5	Mn	12b	4.19	.
3	Mn	12b	6	Mn	12b	2.53	.
3	Mn	12b	7	Mn	12b	2.53	.
3	Mn	12b	8	Mn	12b	2.56	.
3	Mn	12b	9	Mn	12b	2.53	.
3	Mn	12b	10	Mn	12b	2.53	.
3	Mn	12b	11	Mn	12b	3.73	.
3	Mn	12b	12	Mn	12b	2.56	.
3	Mn	12b	13	Si	4a	2.45	.
3	Mn	12b	14	Si	4a	4.20	.
3	Mn	12b	15	Si	4a	2.55	.
3	Mn	12b	16	Si	4a	2.58	.
3	Mn	12b	17	Ni	4a	2.46	.
3	Mn	12b	18	Ni	4a	2.54	.
3	Mn	12b	19	Ni	4a	4.18	.
3	Mn	12b	20	Ni	4a	2.57	.
4	Mn	12b	5	Mn	12b	2.53	.
4	Mn	12b	6	Mn	12b	4.19	.
4	Mn	12b	7	Mn	12b	4.19	.
4	Mn	12b	8	Mn	12b	3.13	.
4	Mn	12b	9	Mn	12b	2.56	.
4	Mn	12b	10	Mn	12b	2.53	.
4	Mn	12b	11	Mn	12b	3.73	.
4	Mn	12b	12	Mn	12b	2.53	.
4	Mn	12b	13	Si	4a	2.55	.
4	Mn	12b	14	Si	4a	2.45	.
4	Mn	12b	15	Si	4a	4.20	.
4	Mn	12b	16	Si	4a	2.58	.
4	Mn	12b	17	Ni	4a	4.18	.
4	Mn	12b	18	Ni	4a	2.46	.
4	Mn	12b	19	Ni	4a	2.54	.
4	Mn	12b	20	Ni	4a	2.57	.
5	Mn	12b	6	Mn	12b	2.56	.
5	Mn	12b	7	Mn	12b	3.73	.
5	Mn	12b	8	Mn	12b	2.53	.
5	Mn	12b	9	Mn	12b	3.73	.
5	Mn	12b	10	Mn	12b	2.56	.
5	Mn	12b	11	Mn	12b	2.53	.
5	Mn	12b	12	Mn	12b	2.53	.
5	Mn	12b	13	Si	4a	4.20	.
5	Mn	12b	14	Si	4a	2.45	.
5	Mn	12b	15	Si	4a	2.58	.
5	Mn	12b	16	Si	4a	2.55	.
5	Mn	12b	17	Ni	4a	2.54	.
5	Mn	12b	18	Ni	4a	2.46	.
5	Mn	12b	19	Ni	4a	2.57	.
5	Mn	12b	20	Ni	4a	4.18	.
6	Mn	12b	7	Mn	12b	3.13	.
6	Mn	12b	8	Mn	12b	4.19	.
6	Mn	12b	9	Mn	12b	2.53	.
6	Mn	12b	10	Mn	12b	2.56	.
6	Mn	12b	11	Mn	12b	2.53	.
6	Mn	12b	12	Mn	12b	3.73	.
6	Mn	12b	13	Si	4a	2.58	.
6	Mn	12b	14	Si	4a	4.20	.
6	Mn	12b	15	Si	4a	2.45	.
6	Mn	12b	16	Si	4a	2.55	.
6	Mn	12b	17	Ni	4a	2.57	.
6	Mn	12b	18	Ni	4a	2.54	.
6	Mn	12b	19	Ni	4a	2.46	.
6	Mn	12b	20	Ni	4a	4.18	.
7	Mn	12b	8	Mn	12b	4.19	.
7	Mn	12b	9	Mn	12b	3.73	.
7	Mn	12b	10	Mn	12b	2.53	.
7	Mn	12b	11	Mn	12b	2.56	.
7	Mn	12b	12	Mn	12b	2.53	.
7	Mn	12b	13	Si	4a	2.45	.
7	Mn	12b	14	Si	4a	2.55	.
7	Mn	12b	15	Si	4a	2.58	.
7	Mn	12b	16	Si	4a	4.20	.
7	Mn	12b	17	Ni	4a	2.46	.
7	Mn	12b	18	Ni	4a	4.18	.
7	Mn	12b	19	Ni	4a	2.57	.
7	Mn	12b	20	Ni	4a	2.54	.
8	Mn	12b	9	Mn	12b	2.53	.
8	Mn	12b	10	Mn	12b	3.73	.
8	Mn	12b	11	Mn	12b	2.53	.
8	Mn	12b	12	Mn	12b	2.56	.
8	Mn	12b	13	Si	4a	4.20	.
8	Mn	12b	14	Si	4a	2.58	.
8	Mn	12b	15	Si	4a	2.55	.
8	Mn	12b	16	Si	4a	2.45	.
8	Mn	12b	17	Ni	4a	2.54	.
8	Mn	12b	18	Ni	4a	2.57	.
8	Mn	12b	19	Ni	4a	4.18	.
8	Mn	12b	20	Ni	4a	2.46	.
9	Mn	12b	10	Mn	12b	4.19	.
9	Mn	12b	11	Mn	12b	3.13	.
9	Mn	12b	12	Mn	12b	4.19	.
9	Mn	12b	13	Si	4a	2.55	.
9	Mn	12b	14	Si	4a	4.20	.
9	Mn	12b	15	Si	4a	2.58	.
9	Mn	12b	16	Si	4a	2.45	.
9	Mn	12b	17	Ni	4a	4.18	.
9	Mn	12b	18	Ni	4a	2.54	.
9	Mn	12b	19	Ni	4a	2.57	.
9	Mn	12b	20	Ni	4a	2.46	.
10	Mn	12b	11	Mn	12b	4.19	.
10	Mn	12b	12	Mn	12b	3.13	.
10	Mn	12b	13	Si	4a	2.45	.
10	Mn	12b	14	Si	4a	2.58	.
10	Mn	12b	15	Si	4a	4.20	.
10	Mn	12b	16	Si	4a	2.55	.
10	Mn	12b	17	Ni	4a	2.46	.
10	Mn	12b	18	Ni	4a	2.57	.
10	Mn	12b	19	Ni	4a	2.54	.
10	Mn	12b	20	Ni	4a	4.18	.
11	Mn	12b	12	Mn	12b	4.19	.
11	Mn	12b	13	Si	4a	4.20	.
11	Mn	12b	14	Si	4a	2.55	.
11	Mn	12b	15	Si	4a	2.45	.
11	Mn	12b	16	Si	4a	2.58	.
11	Mn	12b	17	Ni	4a	2.54	.
11	Mn	12b	18	Ni	4a	4.18	.
11	Mn	12b	19	Ni	4a	2.46	.
11	Mn	12b	20	Ni	4a	2.57	.
12	Mn	12b	13	Si	4a	2.58	.
12	Mn	12b	14	Si	4a	2.45	.
12	Mn	12b	15	Si	4a	2.55	.
12	Mn	12b	16	Si	4a	4.20	.
12	Mn	12b	17	Ni	4a	2.57	.
12	Mn	12b	18	Ni	4a	2.46	.
12	Mn	12b	19	Ni	4a	4.18	.
12	Mn	12b	20	Ni	4a	2.54	.
13	Si	4a	14	Si	4a	3.86	.
13	Si	4a	15	Si	4a	3.86	.
13	Si	4a	16	Si	4a	3.86	.
13	Si	4a	17	Ni	4a	3.94	.
13	Si	4a	18	Ni	4a	2.27	.
13	Si	4a	19	Ni	4a	2.27	.
13	Si	4a	20	Ni	4a	2.27	.
14	Si	4a	15	Si	4a	3.86	.
14	Si	4a	16	Si	4a	3.86	.
14	Si	4a	17	Ni	4a	2.27	.
14	Si	4a	18	Ni	4a	3.94	.
14	Si	4a	19	Ni	4a	2.27	.
14	Si	4a	20	Ni	4a	2.27	.
15	Si	4a	16	Si	4a	3.86	.
15	Si	4a	17	Ni	4a	2.27	.
15	Si	4a	18	Ni	4a	2.27	.
15	Si	4a	19	Ni	4a	3.94	.
15	Si	4a	20	Ni	4a	2.27	.
16	Si	4a	17	Ni	4a	2.27	.
16	Si	4a	18	Ni	4a	2.27	.
16	Si	4a	19	Ni	4a	2.27	.
16	Si	4a	20	Ni	4a	3.94	.
17	Ni	4a	18	Ni	4a	3.85	.
17	Ni	4a	19	Ni	4a	3.85	.
17	Ni	4a	20	Ni	4a	3.85	.
18	Ni	4a	19	Ni	4a	3.85	.
18	Ni	4a	20	Ni	4a	3.85	.
19	Ni	4a	20	Ni	4a	3.85	.

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) = (8, 8, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn3SiNi

ID:

MMD-2508

Explore database:

Compounds with the same formula: Mn3SiNi (1 entry found)

Compounds with the same elements: Mn-Si-Ni (12 entries found)

Space group:

Crystal system

cubic

Space group number

198

Hermann-Mauguin

P2_13

Hall

P 2ac 2ab 3

Point group

23

Structure data:

Normalized formula

Mn3SiNi

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.0535

b (Å)

6.0535

c (Å)

6.0535

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

221.831

Density (g/cm3)

7.533

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-199.9 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3SiNi

1 entry found

Compounds with the same elements: Mn-Si-Ni

12 entries found

Binary compounds in Mn-Si system

11 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Si-Ni system

11 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.75 μB/cell

Averaged magnetic moment

0.74 μB/atom

Magnetic polarization, Js = μ0Ms

0.77 T (= 612.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Kd-a

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.12

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

Mn₃SiNi

Compounds with the same formula: Mn₃SiNi (1 entry found)

Mn₃SiNi

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃SiNi

14.75 μ_B/cell

0.74 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.77 T (= 612.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^d-a

0.01 MJ/m³ (= 0.01 meV/cell)