Material:

ZrMnSi

ID:

MMD-3028

Explore database:

Compounds with the same formula: ZrMnSi (1 entry found)
Compounds with the same elements: Zr-Mn-Si (5 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ZrMnSi

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.6144

b (Å)

3.6747

c (Å)

7.6813

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.703

Density (g/cm3)

6.199

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-699.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: ZrMnSi

1 entry found

Compounds with the same elements: Zr-Mn-Si

5 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-Si system

No entries found

Binary compounds in Mn-Si system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.60 μB/cell

Averaged magnetic moment

0.55 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 4c 0.250000 0.527608 0.679227 -0.10 . .
2 Zr 4c 0.250000 0.027608 0.820773 -0.10 . .
3 Zr 4c 0.750000 0.972392 0.179227 -0.10 . .
4 Zr 4c 0.750000 0.472392 0.320773 -0.10 . .
5 Mn 4c 0.750000 0.361941 0.935391 1.80 . .
6 Mn 4c 0.250000 0.138059 0.435391 1.80 . .
7 Mn 4c 0.750000 0.861941 0.564609 1.80 . .
8 Mn 4c 0.250000 0.638059 0.064609 1.80 . .
9 Si 4c 0.250000 0.272797 0.121605 -0.04 . .
10 Si 4c 0.250000 0.772797 0.378395 -0.04 . .
11 Si 4c 0.750000 0.727203 0.878395 -0.04 . .
12 Si 4c 0.750000 0.227203 0.621605 -0.04 . .
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 Zr 4c 2 Zr 4c 2.13 .
1 Zr 4c 3 Zr 4c 5.33 .
1 Zr 4c 4 Zr 4c 4.31 .
1 Zr 4c 5 Mn 4c 3.90 .
1 Zr 4c 6 Mn 4c 2.36 .
1 Zr 4c 7 Mn 4c 3.64 .
1 Zr 4c 8 Mn 4c 2.99 .
1 Zr 4c 9 Si 4c 3.52 .
1 Zr 4c 10 Si 4c 2.48 .
1 Zr 4c 11 Si 4c 3.72 .
1 Zr 4c 12 Si 4c 3.51 .
2 Zr 4c 3 Zr 4c 4.31 .
2 Zr 4c 4 Zr 4c 5.33 .
2 Zr 4c 5 Mn 4c 3.64 .
2 Zr 4c 6 Mn 4c 2.99 .
2 Zr 4c 7 Mn 4c 3.90 .
2 Zr 4c 8 Mn 4c 2.36 .
2 Zr 4c 9 Si 4c 2.48 .
2 Zr 4c 10 Si 4c 3.52 .
2 Zr 4c 11 Si 4c 3.51 .
2 Zr 4c 12 Si 4c 3.72 .
3 Zr 4c 4 Zr 4c 2.13 .
3 Zr 4c 5 Mn 4c 2.36 .
3 Zr 4c 6 Mn 4c 3.90 .
3 Zr 4c 7 Mn 4c 2.99 .
3 Zr 4c 8 Mn 4c 3.64 .
3 Zr 4c 9 Si 4c 3.51 .
3 Zr 4c 10 Si 4c 3.72 .
3 Zr 4c 11 Si 4c 2.48 .
3 Zr 4c 12 Si 4c 3.52 .
4 Zr 4c 5 Mn 4c 2.99 .
4 Zr 4c 6 Mn 4c 3.64 .
4 Zr 4c 7 Mn 4c 2.36 .
4 Zr 4c 8 Mn 4c 3.90 .
4 Zr 4c 9 Si 4c 3.72 .
4 Zr 4c 10 Si 4c 3.51 .
4 Zr 4c 11 Si 4c 3.52 .
4 Zr 4c 12 Si 4c 2.48 .
5 Mn 4c 6 Mn 4c 5.13 .
5 Mn 4c 7 Mn 4c 3.39 .
5 Mn 4c 8 Mn 4c 3.60 .
5 Mn 4c 9 Si 4c 3.62 .
5 Mn 4c 10 Si 4c 4.98 .
5 Mn 4c 11 Si 4c 1.41 .
5 Mn 4c 12 Si 4c 2.46 .
6 Mn 4c 7 Mn 4c 3.60 .
6 Mn 4c 8 Mn 4c 3.39 .
6 Mn 4c 9 Si 4c 2.46 .
6 Mn 4c 10 Si 4c 1.41 .
6 Mn 4c 11 Si 4c 4.98 .
6 Mn 4c 12 Si 4c 3.62 .
7 Mn 4c 8 Mn 4c 5.13 .
7 Mn 4c 9 Si 4c 4.98 .
7 Mn 4c 10 Si 4c 3.62 .
7 Mn 4c 11 Si 4c 2.46 .
7 Mn 4c 12 Si 4c 1.41 .
8 Mn 4c 9 Si 4c 1.41 .
8 Mn 4c 10 Si 4c 2.46 .
8 Mn 4c 11 Si 4c 3.62 .
8 Mn 4c 12 Si 4c 4.98 .
9 Si 4c 10 Si 4c 2.70 .
9 Si 4c 11 Si 4c 4.15 .
9 Si 4c 12 Si 4c 5.07 .
10 Si 4c 11 Si 4c 5.07 .
10 Si 4c 12 Si 4c 4.15 .
11 Si 4c 12 Si 4c 2.70 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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)

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-22227
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: