Material:

Ti(NbNi4)3

ID:

MMD-3250

Explore database:

Compounds with the same formula: Ti(NbNi4)3 (1 entry found)
Compounds with the same elements: Ti-Nb-Ni (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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Ti(NbNi4)3

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

4.1988

b (Å)

10.1787

c (Å)

4.5421

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

194.122

Density (g/cm3)

8.818

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-339.5 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: Ti(NbNi4)3

1 entry found

Compounds with the same elements: Ti-Nb-Ni

3 entries found

Binary compounds in Ti-Nb system

No entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Nb-Ni system

12 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 1c 0.500000 0.651131 0.000000 -0.00 . .
2 Nb 1d 0.500000 0.652167 0.500000 -0.00 . .
3 Nb 2g 0.000000 0.348015 0.750884 -0.00 . .
4 Nb 2g 0.000000 0.348015 0.249116 -0.00 . .
5 Ni 2h 0.500000 0.160185 0.122334 0.00 . .
6 Ni 2h 0.500000 0.158555 0.624532 -0.00 . .
7 Ni 2h 0.500000 0.160185 0.877666 0.00 . .
8 Ni 2h 0.500000 0.158555 0.375468 -0.00 . .
9 Ni 2g 0.000000 0.840741 0.625835 -0.00 . .
10 Ni 2g 0.000000 0.839161 0.124180 0.00 . .
11 Ni 2g 0.000000 0.839161 0.875820 0.00 . .
12 Ni 2g 0.000000 0.840741 0.374165 -0.00 . .
13 Ni 1a 0.000000 0.318527 0.000000 0.00 . .
14 Ni 1b 0.000000 0.317166 0.500000 -0.00 . .
15 Ni 2h 0.500000 0.683848 0.751671 0.00 . .
16 Ni 2h 0.500000 0.683848 0.248329 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 1c 2 Nb 1d 2.27 .
1 Ti 1c 3 Nb 2g 3.90 .
1 Ti 1c 4 Nb 2g 3.90 .
1 Ti 1c 5 Ni 2h 5.03 .
1 Ti 1c 6 Ni 2h 5.30 .
1 Ti 1c 7 Ni 2h 5.03 .
1 Ti 1c 8 Ni 2h 5.30 .
1 Ti 1c 9 Ni 2g 3.32 .
1 Ti 1c 10 Ni 2g 2.90 .
1 Ti 1c 11 Ni 2g 2.90 .
1 Ti 1c 12 Ni 2g 3.32 .
1 Ti 1c 13 Ni 1a 3.98 .
1 Ti 1c 14 Ni 1b 4.60 .
1 Ti 1c 15 Ni 2h 1.18 .
1 Ti 1c 16 Ni 2h 1.18 .
2 Nb 1d 3 Nb 2g 3.91 .
2 Nb 1d 4 Nb 2g 3.91 .
2 Nb 1d 5 Ni 2h 5.29 .
2 Nb 1d 6 Ni 2h 5.06 .
2 Nb 1d 7 Ni 2h 5.29 .
2 Nb 1d 8 Ni 2h 5.06 .
2 Nb 1d 9 Ni 2g 2.90 .
2 Nb 1d 10 Ni 2g 3.31 .
2 Nb 1d 11 Ni 2g 3.31 .
2 Nb 1d 12 Ni 2g 2.90 .
2 Nb 1d 13 Ni 1a 4.59 .
2 Nb 1d 14 Ni 1b 4.00 .
2 Nb 1d 15 Ni 2h 1.19 .
2 Nb 1d 16 Ni 2h 1.19 .
3 Nb 2g 4 Nb 2g 2.26 .
3 Nb 2g 5 Ni 2h 3.30 .
3 Nb 2g 6 Ni 2h 2.91 .
3 Nb 2g 7 Ni 2h 2.90 .
3 Nb 2g 8 Ni 2h 3.32 .
3 Nb 2g 9 Ni 2g 5.05 .
3 Nb 2g 10 Ni 2g 5.28 .
3 Nb 2g 11 Ni 2g 5.03 .
3 Nb 2g 12 Ni 2g 5.30 .
3 Nb 2g 13 Ni 1a 1.17 .
3 Nb 2g 14 Ni 1b 1.18 .
3 Nb 2g 15 Ni 2h 4.01 .
3 Nb 2g 16 Ni 2h 4.60 .
4 Nb 2g 5 Ni 2h 2.90 .
4 Nb 2g 6 Ni 2h 3.32 .
4 Nb 2g 7 Ni 2h 3.30 .
4 Nb 2g 8 Ni 2h 2.91 .
4 Nb 2g 9 Ni 2g 5.30 .
4 Nb 2g 10 Ni 2g 5.03 .
4 Nb 2g 11 Ni 2g 5.28 .
4 Nb 2g 12 Ni 2g 5.05 .
4 Nb 2g 13 Ni 1a 1.17 .
4 Nb 2g 14 Ni 1b 1.18 .
4 Nb 2g 15 Ni 2h 4.60 .
4 Nb 2g 16 Ni 2h 4.01 .
5 Ni 2h 6 Ni 2h 2.26 .
5 Ni 2h 7 Ni 2h 1.11 .
5 Ni 2h 8 Ni 2h 1.15 .
5 Ni 2h 9 Ni 2g 4.48 .
5 Ni 2h 10 Ni 2g 3.88 .
5 Ni 2h 11 Ni 2g 4.04 .
5 Ni 2h 12 Ni 2g 4.04 .
5 Ni 2h 13 Ni 1a 2.70 .
5 Ni 2h 14 Ni 1b 3.15 .
5 Ni 2h 15 Ni 2h 5.13 .
5 Ni 2h 16 Ni 2h 4.88 .
6 Ni 2h 7 Ni 2h 1.15 .
6 Ni 2h 8 Ni 2h 1.13 .
6 Ni 2h 9 Ni 2g 3.86 .
6 Ni 2h 10 Ni 2g 4.49 .
6 Ni 2h 11 Ni 2g 4.03 .
6 Ni 2h 12 Ni 2g 4.02 .
6 Ni 2h 13 Ni 1a 3.16 .
6 Ni 2h 14 Ni 1b 2.71 .
6 Ni 2h 15 Ni 2h 4.87 .
6 Ni 2h 16 Ni 2h 5.13 .
7 Ni 2h 8 Ni 2h 2.26 .
7 Ni 2h 9 Ni 2g 4.04 .
7 Ni 2h 10 Ni 2g 4.04 .
7 Ni 2h 11 Ni 2g 3.88 .
7 Ni 2h 12 Ni 2g 4.48 .
7 Ni 2h 13 Ni 1a 2.70 .
7 Ni 2h 14 Ni 1b 3.15 .
7 Ni 2h 15 Ni 2h 4.88 .
7 Ni 2h 16 Ni 2h 5.13 .
8 Ni 2h 9 Ni 2g 4.02 .
8 Ni 2h 10 Ni 2g 4.03 .
8 Ni 2h 11 Ni 2g 4.49 .
8 Ni 2h 12 Ni 2g 3.86 .
8 Ni 2h 13 Ni 1a 3.16 .
8 Ni 2h 14 Ni 1b 2.71 .
8 Ni 2h 15 Ni 2h 5.13 .
8 Ni 2h 16 Ni 2h 4.87 .
9 Ni 2g 10 Ni 2g 2.26 .
9 Ni 2g 11 Ni 2g 1.14 .
9 Ni 2g 12 Ni 2g 1.14 .
9 Ni 2g 13 Ni 1a 5.15 .
9 Ni 2g 14 Ni 1b 4.88 .
9 Ni 2g 15 Ni 2h 2.70 .
9 Ni 2g 16 Ni 2h 3.15 .
10 Ni 2g 11 Ni 2g 1.13 .
10 Ni 2g 12 Ni 2g 1.14 .
10 Ni 2g 13 Ni 1a 4.91 .
10 Ni 2g 14 Ni 1b 5.16 .
10 Ni 2g 15 Ni 2h 3.13 .
10 Ni 2g 16 Ni 2h 2.69 .
11 Ni 2g 12 Ni 2g 2.26 .
11 Ni 2g 13 Ni 1a 4.91 .
11 Ni 2g 14 Ni 1b 5.16 .
11 Ni 2g 15 Ni 2h 2.69 .
11 Ni 2g 16 Ni 2h 3.13 .
12 Ni 2g 13 Ni 1a 5.15 .
12 Ni 2g 14 Ni 1b 4.88 .
12 Ni 2g 15 Ni 2h 3.15 .
12 Ni 2g 16 Ni 2h 2.70 .
13 Ni 1a 14 Ni 1b 2.27 .
13 Ni 1a 15 Ni 2h 4.42 .
13 Ni 1a 16 Ni 2h 4.42 .
14 Ni 1b 15 Ni 2h 4.43 .
14 Ni 1b 16 Ni 2h 4.43 .
15 Ni 2h 16 Ni 2h 2.26 .
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-1217370
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