Material:

Zr2CoP

ID:

MMD-1980

Explore database:

Compounds with the same formula: Zr2CoP (1 entry found)
Compounds with the same elements: Zr-Co-P (7 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

monoclinic

Space group number

11

Hermann-Mauguin

P2_1/m

Hall

-P 2yb

Point group

2/m

Structure data:

Normalized formula

Zr2CoP

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)

5.2725

b (Å)

3.6605

c (Å)

7.4283

α (deg.)

90.000

β (deg.)

110.344

γ (deg.)

90.000

Volume (Å3)

134.423

Density (g/cm3)

6.729

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-956.5 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: Zr2CoP

1 entry found

Compounds with the same elements: Zr-Co-P

7 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Co-P system

9 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 Zr 2e 0.774598 0.750000 0.564216 -0.00 . .
2 Zr 2e 0.225402 0.250000 0.435784 -0.00 . .
3 Zr 2e 0.292322 0.750000 0.080557 -0.00 . .
4 Zr 2e 0.707678 0.250000 0.919443 -0.00 . .
5 Co 2e 0.353643 0.750000 0.710589 -0.00 . .
6 Co 2e 0.646357 0.250000 0.289411 -0.00 . .
7 P 2e 0.858227 0.750000 0.211299 0.00 . .
8 P 2e 0.141773 0.250000 0.788701 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 Zr 2e 2 Zr 2e 3.27 .
1 Zr 2e 3 Zr 2e 3.61 .
1 Zr 2e 4 Zr 2e 3.33 .
1 Zr 2e 5 Co 2e 2.79 .
1 Zr 2e 6 Co 2e 2.65 .
1 Zr 2e 7 P 2e 2.81 .
1 Zr 2e 8 P 2e 2.76 .
2 Zr 2e 3 Zr 2e 3.33 .
2 Zr 2e 4 Zr 2e 3.61 .
2 Zr 2e 5 Co 2e 2.65 .
2 Zr 2e 6 Co 2e 2.79 .
2 Zr 2e 7 P 2e 2.76 .
2 Zr 2e 8 P 2e 2.81 .
3 Zr 2e 4 Zr 2e 3.38 .
3 Zr 2e 5 Co 2e 2.88 .
3 Zr 2e 6 Co 2e 2.69 .
3 Zr 2e 7 P 2e 2.78 .
3 Zr 2e 8 P 2e 2.74 .
4 Zr 2e 5 Co 2e 2.69 .
4 Zr 2e 6 Co 2e 2.88 .
4 Zr 2e 7 P 2e 2.74 .
4 Zr 2e 8 P 2e 2.78 .
5 Co 2e 6 Co 2e 4.34 .
5 Co 2e 7 P 2e 3.72 .
5 Co 2e 8 P 2e 2.32 .
6 Co 2e 7 P 2e 2.32 .
6 Co 2e 8 P 2e 3.72 .
7 P 2e 8 P 2e 4.32 .
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-29152
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