Material:

Mn4Si3Ni5

ID:

MMD-2579

Explore database:

Compounds with the same formula: Mn4Si3Ni5 (1 entry found)
Compounds with the same elements: Mn-Si-Ni (12 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Mn4Si3Ni5

The number of formula units per unit cell

2

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.5055

b (Å)

4.7380

c (Å)

8.1492

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

289.791

Density (g/cm3)

6.847

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-307.4 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn4Si3Ni5

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

29.87 μB/cell

Averaged magnetic moment

1.24 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.11 MJ/m3 (= -0.20 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.19 MJ/m3 (= -0.35 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.08 MJ/m3 (= -0.15 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.31

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.500000 0.167263 0.815730 3.35 . .
2 Mn 4c 0.500000 0.833568 0.689738 3.33 . .
3 Mn 4c 0.500000 0.833568 0.310262 3.33 . .
4 Mn 4c 0.500000 0.167263 0.184270 3.35 . .
5 Mn 4c 0.000000 0.667263 0.815730 3.35 . .
6 Mn 4c 0.000000 0.333568 0.689738 3.33 . .
7 Mn 4c 0.000000 0.333568 0.310262 3.33 . .
8 Mn 4c 0.000000 0.667263 0.184270 3.35 . .
9 Si 4c 0.500000 0.510369 0.242983 -0.07 . .
10 Si 4c 0.500000 0.510369 0.757017 -0.07 . .
11 Si 4c 0.500000 0.316330 0.500000 -0.07 . .
12 Si 4c 0.000000 0.010369 0.242983 -0.07 . .
13 Si 2b 0.000000 0.010369 0.757017 -0.07 . .
14 Si 2b 0.000000 0.816330 0.500000 -0.07 . .
15 Ni 4e 0.748831 0.076360 0.500000 0.27 . .
16 Ni 4e 0.251169 0.076360 0.500000 0.27 . .
17 Ni 4e 0.500000 0.674143 0.000000 0.44 . .
18 Ni 4e 0.253852 0.917192 0.000000 0.47 . .
19 Ni 2a 0.746148 0.917192 0.000000 0.47 . .
20 Ni 2a 0.248831 0.576360 0.500000 0.27 . .
21 Ni 4d 0.751169 0.576360 0.500000 0.27 . .
22 Ni 4d 0.000000 0.174143 0.000000 0.44 . .
23 Ni 4d 0.753852 0.417192 0.000000 0.47 . .
24 Ni 4d 0.246148 0.417192 0.000000 0.47 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 4c 2 Mn 4c 1.89 .
1 Mn 4c 3 Mn 4c 4.33 .
1 Mn 4c 4 Mn 4c 3.00 .
1 Mn 4c 5 Mn 4c 4.44 .
1 Mn 4c 6 Mn 4c 3.97 .
1 Mn 4c 7 Mn 4c 5.56 .
1 Mn 4c 8 Mn 4c 5.36 .
1 Mn 4c 9 Si 4c 3.84 .
1 Mn 4c 10 Si 4c 1.69 .
1 Mn 4c 11 Si 4c 2.67 .
1 Mn 4c 12 Si 4c 5.17 .
1 Mn 4c 13 Si 2b 3.86 .
1 Mn 4c 14 Si 2b 4.84 .
1 Mn 4c 15 Ni 4e 3.21 .
1 Mn 4c 16 Ni 4e 3.21 .
1 Mn 4c 17 Ni 4e 2.78 .
1 Mn 4c 18 Ni 4e 2.66 .
1 Mn 4c 19 Ni 2a 2.66 .
1 Mn 4c 20 Ni 2a 3.73 .
1 Mn 4c 21 Ni 4d 3.73 .
1 Mn 4c 22 Ni 4d 4.04 .
1 Mn 4c 23 Ni 4d 2.70 .
1 Mn 4c 24 Ni 4d 2.70 .
2 Mn 4c 3 Mn 4c 3.09 .
2 Mn 4c 4 Mn 4c 4.33 .
2 Mn 4c 5 Mn 4c 3.97 .
2 Mn 4c 6 Mn 4c 4.44 .
2 Mn 4c 7 Mn 4c 5.41 .
2 Mn 4c 8 Mn 4c 5.56 .
2 Mn 4c 9 Si 4c 3.95 .
2 Mn 4c 10 Si 4c 1.63 .
2 Mn 4c 11 Si 4c 2.76 .
2 Mn 4c 12 Si 4c 5.30 .
2 Mn 4c 13 Si 2b 3.88 .
2 Mn 4c 14 Si 2b 4.06 .
2 Mn 4c 15 Ni 4e 2.68 .
2 Mn 4c 16 Ni 4e 2.68 .
2 Mn 4c 17 Ni 4e 2.64 .
2 Mn 4c 18 Ni 4e 3.16 .
2 Mn 4c 19 Ni 2a 3.16 .
2 Mn 4c 20 Ni 2a 2.73 .
2 Mn 4c 21 Ni 4d 2.73 .
2 Mn 4c 22 Ni 4d 4.80 .
2 Mn 4c 23 Ni 4d 3.73 .
2 Mn 4c 24 Ni 4d 3.73 .
3 Mn 4c 4 Mn 4c 1.89 .
3 Mn 4c 5 Mn 4c 5.56 .
3 Mn 4c 6 Mn 4c 5.41 .
3 Mn 4c 7 Mn 4c 4.44 .
3 Mn 4c 8 Mn 4c 3.97 .
3 Mn 4c 9 Si 4c 1.63 .
3 Mn 4c 10 Si 4c 3.95 .
3 Mn 4c 11 Si 4c 2.76 .
3 Mn 4c 12 Si 4c 3.88 .
3 Mn 4c 13 Si 2b 5.30 .
3 Mn 4c 14 Si 2b 4.06 .
3 Mn 4c 15 Ni 4e 2.68 .
3 Mn 4c 16 Ni 4e 2.68 .
3 Mn 4c 17 Ni 4e 2.64 .
3 Mn 4c 18 Ni 4e 3.16 .
3 Mn 4c 19 Ni 2a 3.16 .
3 Mn 4c 20 Ni 2a 2.73 .
3 Mn 4c 21 Ni 4d 2.73 .
3 Mn 4c 22 Ni 4d 4.80 .
3 Mn 4c 23 Ni 4d 3.73 .
3 Mn 4c 24 Ni 4d 3.73 .
4 Mn 4c 5 Mn 4c 5.36 .
4 Mn 4c 6 Mn 4c 5.56 .
4 Mn 4c 7 Mn 4c 3.97 .
4 Mn 4c 8 Mn 4c 4.44 .
4 Mn 4c 9 Si 4c 1.69 .
4 Mn 4c 10 Si 4c 3.84 .
4 Mn 4c 11 Si 4c 2.67 .
4 Mn 4c 12 Si 4c 3.86 .
4 Mn 4c 13 Si 2b 5.17 .
4 Mn 4c 14 Si 2b 4.84 .
4 Mn 4c 15 Ni 4e 3.21 .
4 Mn 4c 16 Ni 4e 3.21 .
4 Mn 4c 17 Ni 4e 2.78 .
4 Mn 4c 18 Ni 4e 2.66 .
4 Mn 4c 19 Ni 2a 2.66 .
4 Mn 4c 20 Ni 2a 3.73 .
4 Mn 4c 21 Ni 4d 3.73 .
4 Mn 4c 22 Ni 4d 4.04 .
4 Mn 4c 23 Ni 4d 2.70 .
4 Mn 4c 24 Ni 4d 2.70 .
5 Mn 4c 6 Mn 4c 1.89 .
5 Mn 4c 7 Mn 4c 4.33 .
5 Mn 4c 8 Mn 4c 3.00 .
5 Mn 4c 9 Si 4c 5.17 .
5 Mn 4c 10 Si 4c 3.86 .
5 Mn 4c 11 Si 4c 4.84 .
5 Mn 4c 12 Si 4c 3.84 .
5 Mn 4c 13 Si 2b 1.69 .
5 Mn 4c 14 Si 2b 2.67 .
5 Mn 4c 15 Ni 4e 3.73 .
5 Mn 4c 16 Ni 4e 3.73 .
5 Mn 4c 17 Ni 4e 4.04 .
5 Mn 4c 18 Ni 4e 2.70 .
5 Mn 4c 19 Ni 2a 2.70 .
5 Mn 4c 20 Ni 2a 3.21 .
5 Mn 4c 21 Ni 4d 3.21 .
5 Mn 4c 22 Ni 4d 2.78 .
5 Mn 4c 23 Ni 4d 2.66 .
5 Mn 4c 24 Ni 4d 2.66 .
6 Mn 4c 7 Mn 4c 3.09 .
6 Mn 4c 8 Mn 4c 4.33 .
6 Mn 4c 9 Si 4c 5.30 .
6 Mn 4c 10 Si 4c 3.88 .
6 Mn 4c 11 Si 4c 4.06 .
6 Mn 4c 12 Si 4c 3.95 .
6 Mn 4c 13 Si 2b 1.63 .
6 Mn 4c 14 Si 2b 2.76 .
6 Mn 4c 15 Ni 4e 2.73 .
6 Mn 4c 16 Ni 4e 2.73 .
6 Mn 4c 17 Ni 4e 4.80 .
6 Mn 4c 18 Ni 4e 3.73 .
6 Mn 4c 19 Ni 2a 3.73 .
6 Mn 4c 20 Ni 2a 2.68 .
6 Mn 4c 21 Ni 4d 2.68 .
6 Mn 4c 22 Ni 4d 2.64 .
6 Mn 4c 23 Ni 4d 3.16 .
6 Mn 4c 24 Ni 4d 3.16 .
7 Mn 4c 8 Mn 4c 1.89 .
7 Mn 4c 9 Si 4c 3.88 .
7 Mn 4c 10 Si 4c 5.30 .
7 Mn 4c 11 Si 4c 4.06 .
7 Mn 4c 12 Si 4c 1.63 .
7 Mn 4c 13 Si 2b 3.95 .
7 Mn 4c 14 Si 2b 2.76 .
7 Mn 4c 15 Ni 4e 2.73 .
7 Mn 4c 16 Ni 4e 2.73 .
7 Mn 4c 17 Ni 4e 4.80 .
7 Mn 4c 18 Ni 4e 3.73 .
7 Mn 4c 19 Ni 2a 3.73 .
7 Mn 4c 20 Ni 2a 2.68 .
7 Mn 4c 21 Ni 4d 2.68 .
7 Mn 4c 22 Ni 4d 2.64 .
7 Mn 4c 23 Ni 4d 3.16 .
7 Mn 4c 24 Ni 4d 3.16 .
8 Mn 4c 9 Si 4c 3.86 .
8 Mn 4c 10 Si 4c 5.17 .
8 Mn 4c 11 Si 4c 4.84 .
8 Mn 4c 12 Si 4c 1.69 .
8 Mn 4c 13 Si 2b 3.84 .
8 Mn 4c 14 Si 2b 2.67 .
8 Mn 4c 15 Ni 4e 3.73 .
8 Mn 4c 16 Ni 4e 3.73 .
8 Mn 4c 17 Ni 4e 4.04 .
8 Mn 4c 18 Ni 4e 2.70 .
8 Mn 4c 19 Ni 2a 2.70 .
8 Mn 4c 20 Ni 2a 3.21 .
8 Mn 4c 21 Ni 4d 3.21 .
8 Mn 4c 22 Ni 4d 2.78 .
8 Mn 4c 23 Ni 4d 2.66 .
8 Mn 4c 24 Ni 4d 2.66 .
9 Si 4c 10 Si 4c 3.96 .
9 Si 4c 11 Si 4c 2.29 .
9 Si 4c 12 Si 4c 4.44 .
9 Si 4c 13 Si 2b 5.95 .
9 Si 4c 14 Si 2b 4.54 .
9 Si 4c 15 Ni 4e 3.48 .
9 Si 4c 16 Ni 4e 3.48 .
9 Si 4c 17 Ni 4e 2.13 .
9 Si 4c 18 Ni 4e 3.32 .
9 Si 4c 19 Ni 2a 3.32 .
9 Si 4c 20 Ni 2a 2.84 .
9 Si 4c 21 Ni 4d 2.84 .
9 Si 4c 22 Ni 4d 4.53 .
9 Si 4c 23 Ni 4d 2.78 .
9 Si 4c 24 Ni 4d 2.78 .
10 Si 4c 11 Si 4c 2.29 .
10 Si 4c 12 Si 4c 5.95 .
10 Si 4c 13 Si 2b 4.44 .
10 Si 4c 14 Si 2b 4.54 .
10 Si 4c 15 Ni 4e 3.48 .
10 Si 4c 16 Ni 4e 3.48 .
10 Si 4c 17 Ni 4e 2.13 .
10 Si 4c 18 Ni 4e 3.32 .
10 Si 4c 19 Ni 2a 3.32 .
10 Si 4c 20 Ni 2a 2.84 .
10 Si 4c 21 Ni 4d 2.84 .
10 Si 4c 22 Ni 4d 4.53 .
10 Si 4c 23 Ni 4d 2.78 .
10 Si 4c 24 Ni 4d 2.78 .
11 Si 4c 12 Si 4c 4.54 .
11 Si 4c 13 Si 2b 4.54 .
11 Si 4c 14 Si 2b 4.44 .
11 Si 4c 15 Ni 4e 2.19 .
11 Si 4c 16 Ni 4e 2.19 .
11 Si 4c 17 Ni 4e 4.41 .
11 Si 4c 18 Ni 4e 4.86 .
11 Si 4c 19 Ni 2a 4.86 .
11 Si 4c 20 Ni 2a 2.25 .
11 Si 4c 21 Ni 4d 2.25 .
11 Si 4c 22 Ni 4d 5.58 .
11 Si 4c 23 Ni 4d 4.52 .
11 Si 4c 24 Ni 4d 4.52 .
12 Si 4c 13 Si 2b 3.96 .
12 Si 4c 14 Si 2b 2.29 .
12 Si 4c 15 Ni 4e 2.84 .
12 Si 4c 16 Ni 4e 2.84 .
12 Si 4c 17 Ni 4e 4.53 .
12 Si 4c 18 Ni 4e 2.78 .
12 Si 4c 19 Ni 2a 2.78 .
12 Si 4c 20 Ni 2a 3.48 .
12 Si 4c 21 Ni 4d 3.48 .
12 Si 4c 22 Ni 4d 2.13 .
12 Si 4c 23 Ni 4d 3.32 .
12 Si 4c 24 Ni 4d 3.32 .
13 Si 2b 14 Si 2b 2.29 .
13 Si 2b 15 Ni 4e 2.84 .
13 Si 2b 16 Ni 4e 2.84 .
13 Si 2b 17 Ni 4e 4.53 .
13 Si 2b 18 Ni 4e 2.78 .
13 Si 2b 19 Ni 2a 2.78 .
13 Si 2b 20 Ni 2a 3.48 .
13 Si 2b 21 Ni 4d 3.48 .
13 Si 2b 22 Ni 4d 2.13 .
13 Si 2b 23 Ni 4d 3.32 .
13 Si 2b 24 Ni 4d 3.32 .
14 Si 2b 15 Ni 4e 2.25 .
14 Si 2b 16 Ni 4e 2.25 .
14 Si 2b 17 Ni 4e 5.58 .
14 Si 2b 18 Ni 4e 4.52 .
14 Si 2b 19 Ni 2a 4.52 .
14 Si 2b 20 Ni 2a 2.19 .
14 Si 2b 21 Ni 4d 2.19 .
14 Si 2b 22 Ni 4d 4.41 .
14 Si 2b 23 Ni 4d 4.86 .
14 Si 2b 24 Ni 4d 4.86 .
15 Ni 4e 16 Ni 4e 3.74 .
15 Ni 4e 17 Ni 4e 4.87 .
15 Ni 4e 18 Ni 4e 5.57 .
15 Ni 4e 19 Ni 2a 4.14 .
15 Ni 4e 20 Ni 2a 4.44 .
15 Ni 4e 21 Ni 4d 2.37 .
15 Ni 4e 22 Ni 4d 4.51 .
15 Ni 4e 23 Ni 4d 4.38 .
15 Ni 4e 24 Ni 4d 5.76 .
16 Ni 4e 17 Ni 4e 4.87 .
16 Ni 4e 18 Ni 4e 4.14 .
16 Ni 4e 19 Ni 2a 5.57 .
16 Ni 4e 20 Ni 2a 2.37 .
16 Ni 4e 21 Ni 4d 4.44 .
16 Ni 4e 22 Ni 4d 4.51 .
16 Ni 4e 23 Ni 4d 5.76 .
16 Ni 4e 24 Ni 4d 4.38 .
17 Ni 4e 18 Ni 4e 2.18 .
17 Ni 4e 19 Ni 2a 2.18 .
17 Ni 4e 20 Ni 2a 4.51 .
17 Ni 4e 21 Ni 4d 4.51 .
17 Ni 4e 22 Ni 4d 4.44 .
17 Ni 4e 23 Ni 4d 2.26 .
17 Ni 4e 24 Ni 4d 2.26 .
18 Ni 4e 19 Ni 2a 3.69 .
18 Ni 4e 20 Ni 2a 4.38 .
18 Ni 4e 21 Ni 4d 5.76 .
18 Ni 4e 22 Ni 4d 2.26 .
18 Ni 4e 23 Ni 4d 4.44 .
18 Ni 4e 24 Ni 4d 2.37 .
19 Ni 2a 20 Ni 2a 5.76 .
19 Ni 2a 21 Ni 4d 4.38 .
19 Ni 2a 22 Ni 4d 2.26 .
19 Ni 2a 23 Ni 4d 2.37 .
19 Ni 2a 24 Ni 4d 4.44 .
20 Ni 2a 21 Ni 4d 3.74 .
20 Ni 2a 22 Ni 4d 4.87 .
20 Ni 2a 23 Ni 4d 5.57 .
20 Ni 2a 24 Ni 4d 4.14 .
21 Ni 4d 22 Ni 4d 4.87 .
21 Ni 4d 23 Ni 4d 4.14 .
21 Ni 4d 24 Ni 4d 5.57 .
22 Ni 4d 23 Ni 4d 2.18 .
22 Ni 4d 24 Ni 4d 2.18 .
23 Ni 4d 24 Ni 4d 3.69 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (14, 8, 8) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1221824
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