Material:

ZrMnP

ID:

MMD-3014

Explore database:

Compounds with the same formula: ZrMnP (1 entry found)
Compounds with the same elements: Zr-Mn-P (2 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

ZrMnP

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)

6.4534

b (Å)

3.6405

c (Å)

7.5344

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

177.010

Density (g/cm3)

6.647

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1046.6 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: ZrMnP

1 entry found

Compounds with the same elements: Zr-Mn-P

2 entries found

Binary compounds in Zr-Mn system

7 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Mn-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.80 μB/cell

Averaged magnetic moment

0.65 μB/atom

Magnetic polarization, Js = μ0Ms

0.51 T (= 405.8 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 0.530758 0.675564 -0.07 . .
2 Zr 4c 0.250000 0.030758 0.824436 -0.07 . .
3 Zr 4c 0.750000 0.969242 0.175564 -0.07 . .
4 Zr 4c 0.750000 0.469242 0.324436 -0.07 . .
5 Mn 4c 0.750000 0.364854 0.940492 1.97 . .
6 Mn 4c 0.250000 0.135146 0.440492 1.97 . .
7 Mn 4c 0.750000 0.864854 0.559508 1.97 . .
8 Mn 4c 0.250000 0.635146 0.059508 1.97 . .
9 P 4c 0.250000 0.268412 0.126833 -0.02 . .
10 P 4c 0.250000 0.768412 0.373167 -0.02 . .
11 P 4c 0.750000 0.731588 0.873167 -0.02 . .
12 P 4c 0.750000 0.231588 0.626833 -0.02 . .
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 2.14 .
1 Zr 4c 3 Zr 4c 5.21 .
1 Zr 4c 4 Zr 4c 4.18 .
1 Zr 4c 5 Mn 4c 3.84 .
1 Zr 4c 6 Mn 4c 2.28 .
1 Zr 4c 7 Mn 4c 3.56 .
1 Zr 4c 8 Mn 4c 2.92 .
1 Zr 4c 9 P 4c 3.53 .
1 Zr 4c 10 P 4c 2.44 .
1 Zr 4c 11 P 4c 3.63 .
1 Zr 4c 12 P 4c 3.43 .
2 Zr 4c 3 Zr 4c 4.18 .
2 Zr 4c 4 Zr 4c 5.21 .
2 Zr 4c 5 Mn 4c 3.56 .
2 Zr 4c 6 Mn 4c 2.92 .
2 Zr 4c 7 Mn 4c 3.84 .
2 Zr 4c 8 Mn 4c 2.28 .
2 Zr 4c 9 P 4c 2.44 .
2 Zr 4c 10 P 4c 3.53 .
2 Zr 4c 11 P 4c 3.43 .
2 Zr 4c 12 P 4c 3.63 .
3 Zr 4c 4 Zr 4c 2.14 .
3 Zr 4c 5 Mn 4c 2.28 .
3 Zr 4c 6 Mn 4c 3.84 .
3 Zr 4c 7 Mn 4c 2.92 .
3 Zr 4c 8 Mn 4c 3.56 .
3 Zr 4c 9 P 4c 3.43 .
3 Zr 4c 10 P 4c 3.63 .
3 Zr 4c 11 P 4c 2.44 .
3 Zr 4c 12 P 4c 3.53 .
4 Zr 4c 5 Mn 4c 2.92 .
4 Zr 4c 6 Mn 4c 3.56 .
4 Zr 4c 7 Mn 4c 2.28 .
4 Zr 4c 8 Mn 4c 3.84 .
4 Zr 4c 9 P 4c 3.63 .
4 Zr 4c 10 P 4c 3.43 .
4 Zr 4c 11 P 4c 3.53 .
4 Zr 4c 12 P 4c 2.44 .
5 Mn 4c 6 Mn 4c 5.03 .
5 Mn 4c 7 Mn 4c 3.40 .
5 Mn 4c 8 Mn 4c 3.49 .
5 Mn 4c 9 P 4c 3.54 .
5 Mn 4c 10 P 4c 4.82 .
5 Mn 4c 11 P 4c 1.43 .
5 Mn 4c 12 P 4c 2.41 .
6 Mn 4c 7 Mn 4c 3.49 .
6 Mn 4c 8 Mn 4c 3.40 .
6 Mn 4c 9 P 4c 2.41 .
6 Mn 4c 10 P 4c 1.43 .
6 Mn 4c 11 P 4c 4.82 .
6 Mn 4c 12 P 4c 3.54 .
7 Mn 4c 8 Mn 4c 5.03 .
7 Mn 4c 9 P 4c 4.82 .
7 Mn 4c 10 P 4c 3.54 .
7 Mn 4c 11 P 4c 2.41 .
7 Mn 4c 12 P 4c 1.43 .
8 Mn 4c 9 P 4c 1.43 .
8 Mn 4c 10 P 4c 2.41 .
8 Mn 4c 11 P 4c 3.54 .
8 Mn 4c 12 P 4c 4.82 .
9 P 4c 10 P 4c 2.60 .
9 P 4c 11 P 4c 4.11 .
9 P 4c 12 P 4c 4.96 .
10 P 4c 11 P 4c 4.96 .
10 P 4c 12 P 4c 4.11 .
11 P 4c 12 P 4c 2.60 .
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) = (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-20147
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