Material:

ZrFeP

ID:

MMD-2345

Explore database:

Compounds with the same formula: ZrFeP (1 entry found)
Compounds with the same elements: Zr-Fe-P (3 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

ZrFeP

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)

6.3315

b (Å)

3.7618

c (Å)

7.0883

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

168.831

Density (g/cm3)

7.005

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1077.6 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: ZrFeP

1 entry found

Compounds with the same elements: Zr-Fe-P

3 entries found

Binary compounds in Zr-Fe system

7 entries found

Binary compounds in Zr-P system

No entries found

Binary compounds in Fe-P system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 0.514854 0.685310 0.00 . .
2 Zr 4c 0.750000 0.485146 0.314690 0.00 . .
3 Zr 4c 0.250000 0.014854 0.814690 0.00 . .
4 Zr 4c 0.750000 0.985146 0.185310 0.00 . .
5 Fe 4c 0.750000 0.854089 0.561797 -0.01 . .
6 Fe 4c 0.250000 0.145911 0.438203 -0.01 . .
7 Fe 4c 0.750000 0.354089 0.938203 0.00 . .
8 Fe 4c 0.250000 0.645911 0.061797 0.00 . .
9 P 4c 0.250000 0.283538 0.111733 -0.00 . .
10 P 4c 0.750000 0.716462 0.888267 -0.00 . .
11 P 4c 0.250000 0.783538 0.388267 -0.00 . .
12 P 4c 0.750000 0.216462 0.611733 -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 4c 2 Zr 4c 4.12 .
1 Zr 4c 3 Zr 4c 2.09 .
1 Zr 4c 4 Zr 4c 5.07 .
1 Zr 4c 5 Fe 4c 3.52 .
1 Zr 4c 6 Fe 4c 2.23 .
1 Zr 4c 7 Fe 4c 3.69 .
1 Zr 4c 8 Fe 4c 2.71 .
1 Zr 4c 9 P 4c 3.15 .
1 Zr 4c 10 P 4c 3.56 .
1 Zr 4c 11 P 4c 2.34 .
1 Zr 4c 12 P 4c 3.40 .
2 Zr 4c 3 Zr 4c 5.07 .
2 Zr 4c 4 Zr 4c 2.09 .
2 Zr 4c 5 Fe 4c 2.23 .
2 Zr 4c 6 Fe 4c 3.52 .
2 Zr 4c 7 Fe 4c 2.71 .
2 Zr 4c 8 Fe 4c 3.69 .
2 Zr 4c 9 P 4c 3.56 .
2 Zr 4c 10 P 4c 3.15 .
2 Zr 4c 11 P 4c 3.40 .
2 Zr 4c 12 P 4c 2.34 .
3 Zr 4c 4 Zr 4c 4.12 .
3 Zr 4c 5 Fe 4c 3.69 .
3 Zr 4c 6 Fe 4c 2.71 .
3 Zr 4c 7 Fe 4c 3.52 .
3 Zr 4c 8 Fe 4c 2.23 .
3 Zr 4c 9 P 4c 2.34 .
3 Zr 4c 10 P 4c 3.40 .
3 Zr 4c 11 P 4c 3.15 .
3 Zr 4c 12 P 4c 3.56 .
4 Zr 4c 5 Fe 4c 2.71 .
4 Zr 4c 6 Fe 4c 3.69 .
4 Zr 4c 7 Fe 4c 2.23 .
4 Zr 4c 8 Fe 4c 3.52 .
4 Zr 4c 9 P 4c 3.40 .
4 Zr 4c 10 P 4c 2.34 .
4 Zr 4c 11 P 4c 3.56 .
4 Zr 4c 12 P 4c 3.15 .
5 Fe 4c 6 Fe 4c 3.46 .
5 Fe 4c 7 Fe 4c 3.26 .
5 Fe 4c 8 Fe 4c 4.82 .
5 Fe 4c 9 P 4c 4.78 .
5 Fe 4c 10 P 4c 2.37 .
5 Fe 4c 11 P 4c 3.41 .
5 Fe 4c 12 P 4c 1.41 .
6 Fe 4c 7 Fe 4c 4.82 .
6 Fe 4c 8 Fe 4c 3.26 .
6 Fe 4c 9 P 4c 2.37 .
6 Fe 4c 10 P 4c 4.78 .
6 Fe 4c 11 P 4c 1.41 .
6 Fe 4c 12 P 4c 3.41 .
7 Fe 4c 8 Fe 4c 3.46 .
7 Fe 4c 9 P 4c 3.41 .
7 Fe 4c 10 P 4c 1.41 .
7 Fe 4c 11 P 4c 4.78 .
7 Fe 4c 12 P 4c 2.37 .
8 Fe 4c 9 P 4c 1.41 .
8 Fe 4c 10 P 4c 3.41 .
8 Fe 4c 11 P 4c 2.37 .
8 Fe 4c 12 P 4c 4.78 .
9 P 4c 10 P 4c 3.90 .
9 P 4c 11 P 4c 2.72 .
9 P 4c 12 P 4c 4.76 .
10 P 4c 11 P 4c 4.76 .
10 P 4c 12 P 4c 2.72 .
11 P 4c 12 P 4c 3.90 .
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-20892
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: