Material:

TiCoP

ID:

MMD-1739

Explore database:

Compounds with the same formula: TiCoP (1 entry found)
Compounds with the same elements: Ti-Co-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

TiCoP

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)

6.0380

b (Å)

3.5482

c (Å)

6.8422

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

146.587

Density (g/cm3)

6.243

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1148.0 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: TiCoP

1 entry found

Compounds with the same elements: Ti-Co-P

2 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-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 Ti 4c 0.250000 0.975513 0.322286 -0.00 . .
2 Ti 4c 0.250000 0.475513 0.177714 -0.00 . .
3 Ti 4c 0.750000 0.024487 0.677714 -0.00 . .
4 Ti 4c 0.750000 0.524487 0.822286 -0.00 . .
5 Co 4c 0.250000 0.859667 0.938464 0.00 . .
6 Co 4c 0.250000 0.359667 0.561536 0.00 . .
7 Co 4c 0.750000 0.140333 0.061536 0.00 . .
8 Co 4c 0.750000 0.640333 0.438464 0.00 . .
9 P 4c 0.250000 0.232251 0.877525 0.00 . .
10 P 4c 0.250000 0.732251 0.622475 0.00 . .
11 P 4c 0.750000 0.767749 0.122475 0.00 . .
12 P 4c 0.750000 0.267749 0.377525 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 Ti 4c 2 Ti 4c 2.03 .
1 Ti 4c 3 Ti 4c 3.88 .
1 Ti 4c 4 Ti 4c 4.84 .
1 Ti 4c 5 Co 4c 2.66 .
1 Ti 4c 6 Co 4c 2.13 .
1 Ti 4c 7 Co 4c 3.56 .
1 Ti 4c 8 Co 4c 3.34 .
1 Ti 4c 9 P 4c 3.18 .
1 Ti 4c 10 P 4c 2.23 .
1 Ti 4c 11 P 4c 3.40 .
1 Ti 4c 12 P 4c 3.21 .
2 Ti 4c 3 Ti 4c 4.84 .
2 Ti 4c 4 Ti 4c 3.88 .
2 Ti 4c 5 Co 4c 2.13 .
2 Ti 4c 6 Co 4c 2.66 .
2 Ti 4c 7 Co 4c 3.34 .
2 Ti 4c 8 Co 4c 3.56 .
2 Ti 4c 9 P 4c 2.23 .
2 Ti 4c 10 P 4c 3.18 .
2 Ti 4c 11 P 4c 3.21 .
2 Ti 4c 12 P 4c 3.40 .
3 Ti 4c 4 Ti 4c 2.03 .
3 Ti 4c 5 Co 4c 3.56 .
3 Ti 4c 6 Co 4c 3.34 .
3 Ti 4c 7 Co 4c 2.66 .
3 Ti 4c 8 Co 4c 2.13 .
3 Ti 4c 9 P 4c 3.40 .
3 Ti 4c 10 P 4c 3.21 .
3 Ti 4c 11 P 4c 3.18 .
3 Ti 4c 12 P 4c 2.23 .
4 Ti 4c 5 Co 4c 3.34 .
4 Ti 4c 6 Co 4c 3.56 .
4 Ti 4c 7 Co 4c 2.13 .
4 Ti 4c 8 Co 4c 2.66 .
4 Ti 4c 9 P 4c 3.21 .
4 Ti 4c 10 P 4c 3.40 .
4 Ti 4c 11 P 4c 2.23 .
4 Ti 4c 12 P 4c 3.18 .
5 Co 4c 6 Co 4c 3.13 .
5 Co 4c 7 Co 4c 3.29 .
5 Co 4c 8 Co 4c 4.63 .
5 Co 4c 9 P 4c 1.39 .
5 Co 4c 10 P 4c 2.21 .
5 Co 4c 11 P 4c 3.29 .
5 Co 4c 12 P 4c 4.50 .
6 Co 4c 7 Co 4c 4.63 .
6 Co 4c 8 Co 4c 3.29 .
6 Co 4c 9 P 4c 2.21 .
6 Co 4c 10 P 4c 1.39 .
6 Co 4c 11 P 4c 4.50 .
6 Co 4c 12 P 4c 3.29 .
7 Co 4c 8 Co 4c 3.13 .
7 Co 4c 9 P 4c 3.29 .
7 Co 4c 10 P 4c 4.50 .
7 Co 4c 11 P 4c 1.39 .
7 Co 4c 12 P 4c 2.21 .
8 Co 4c 9 P 4c 4.50 .
8 Co 4c 10 P 4c 3.29 .
8 Co 4c 11 P 4c 2.21 .
8 Co 4c 12 P 4c 1.39 .
9 P 4c 10 P 4c 2.49 .
9 P 4c 11 P 4c 3.83 .
9 P 4c 12 P 4c 4.56 .
10 P 4c 11 P 4c 4.56 .
10 P 4c 12 P 4c 3.83 .
11 P 4c 12 P 4c 2.49 .
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-1102138
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