Material:

MnVP2

ID:

MMD-2884

Explore database:

Compounds with the same formula: MnVP2 (1 entry found)
Compounds with the same elements: Mn-V-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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

MnVP2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.0636

b (Å)

6.0519

c (Å)

5.3295

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

98.813

Density (g/cm3)

5.641

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-678.7 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: MnVP2

1 entry found

Compounds with the same elements: Mn-V-P

2 entries found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in V-P system

No 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 2b 0.500000 0.490729 0.061718 0.00 . .
2 Mn 2b 0.500000 0.990729 0.938282 0.00 . .
3 V 2a 0.000000 0.505521 0.451459 -0.00 . .
4 V 2a 0.000000 0.005521 0.548541 -0.00 . .
5 P 2b 0.500000 0.316592 0.699884 -0.00 . .
6 P 2b 0.500000 0.816592 0.300116 -0.00 . .
7 P 2a 0.000000 0.687158 0.826314 -0.00 . .
8 P 2a 0.000000 0.187158 0.173686 -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 2b 2 Mn 2b 3.10 .
1 Mn 2b 3 V 2a 2.58 .
1 Mn 2b 4 V 2a 4.21 .
1 Mn 2b 5 P 2b 2.20 .
1 Mn 2b 6 P 2b 2.35 .
1 Mn 2b 7 P 2a 2.31 .
1 Mn 2b 8 P 2a 2.47 .
2 Mn 2b 3 V 2a 4.21 .
2 Mn 2b 4 V 2a 2.58 .
2 Mn 2b 5 P 2b 2.35 .
2 Mn 2b 6 P 2b 2.20 .
2 Mn 2b 7 P 2a 2.47 .
2 Mn 2b 8 P 2a 2.31 .
3 V 2a 4 V 2a 3.07 .
3 V 2a 5 P 2b 2.33 .
3 V 2a 6 P 2b 2.56 .
3 V 2a 7 P 2a 2.28 .
3 V 2a 8 P 2a 2.43 .
4 V 2a 5 P 2b 2.56 .
4 V 2a 6 P 2b 2.33 .
4 V 2a 7 P 2a 2.43 .
4 V 2a 8 P 2a 2.28 .
5 P 2b 6 P 2b 3.70 .
5 P 2b 7 P 2a 2.80 .
5 P 2b 8 P 2a 3.06 .
6 P 2b 7 P 2a 3.06 .
6 P 2b 8 P 2a 2.80 .
7 P 2a 8 P 2a 3.55 .
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-1221555
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