Material:

MnP4

ID:

MMD-985

Explore database:

Compounds with the same formula: MnP4 (5 entries found)
Compounds with the same elements: Mn-P (11 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

MnP4

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.1098

b (Å)

5.8359

c (Å)

5.8655

α (deg.)

69.190

β (deg.)

64.212

γ (deg.)

86.246

Volume (Å3)

146.389

Density (g/cm3)

4.057

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-361.3 meV/atom

Formation energy above hull

0.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnP4

5 entries found

Compounds with the same elements: Mn-P

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2i 0.001629 0.724039 0.215325 0.00 . .
2 Mn 2i 0.998371 0.275961 0.784675 0.00 . .
3 P 2i 0.442939 0.196856 0.045023 -0.00 . .
4 P 2i 0.557061 0.803144 0.954977 -0.00 . .
5 P 2i 0.449390 0.695162 0.510251 -0.00 . .
6 P 2i 0.550610 0.304838 0.489749 -0.00 . .
7 P 2i 0.126318 0.668749 0.880239 -0.00 . .
8 P 2i 0.873682 0.331251 0.119761 -0.00 . .
9 P 2i 0.881108 0.848962 0.577745 -0.00 . .
10 P 2i 0.118892 0.151038 0.422255 -0.00 . .
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 2i 2 Mn 2i 3.32 .
1 Mn 2i 3 P 2i 3.25 .
1 Mn 2i 4 P 2i 2.55 .
1 Mn 2i 5 P 2i 2.57 .
1 Mn 2i 6 P 2i 2.93 .
1 Mn 2i 7 P 2i 1.93 .
1 Mn 2i 8 P 2i 2.72 .
1 Mn 2i 9 P 2i 2.31 .
1 Mn 2i 10 P 2i 3.24 .
2 Mn 2i 3 P 2i 2.55 .
2 Mn 2i 4 P 2i 3.25 .
2 Mn 2i 5 P 2i 2.93 .
2 Mn 2i 6 P 2i 2.57 .
2 Mn 2i 7 P 2i 2.72 .
2 Mn 2i 8 P 2i 1.93 .
2 Mn 2i 9 P 2i 3.24 .
2 Mn 2i 10 P 2i 2.31 .
3 P 2i 4 P 2i 2.51 .
3 P 2i 5 P 2i 3.23 .
3 P 2i 6 P 2i 2.89 .
3 P 2i 7 P 2i 3.17 .
3 P 2i 8 P 2i 2.64 .
3 P 2i 9 P 2i 3.25 .
3 P 2i 10 P 2i 2.04 .
4 P 2i 5 P 2i 2.89 .
4 P 2i 6 P 2i 3.23 .
4 P 2i 7 P 2i 2.64 .
4 P 2i 8 P 2i 3.17 .
4 P 2i 9 P 2i 2.04 .
4 P 2i 10 P 2i 3.25 .
5 P 2i 6 P 2i 2.34 .
5 P 2i 7 P 2i 2.03 .
5 P 2i 8 P 2i 3.50 .
5 P 2i 9 P 2i 2.66 .
5 P 2i 10 P 2i 3.06 .
6 P 2i 7 P 2i 3.50 .
6 P 2i 8 P 2i 2.03 .
6 P 2i 9 P 2i 3.06 .
6 P 2i 10 P 2i 2.66 .
7 P 2i 8 P 2i 2.08 .
7 P 2i 9 P 2i 2.50 .
7 P 2i 10 P 2i 3.14 .
8 P 2i 9 P 2i 3.14 .
8 P 2i 10 P 2i 2.50 .
9 P 2i 10 P 2i 1.89 .
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:


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-487
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