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HEAS Data Platform · Materials Science Database

Ta4NiMo

Alexandria ALEX

Alex-ID: agm005459541 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ta4NiMo
Alex-ID
agm005459541
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
107.93
ų
Cell a
5.3443
Å
Cell b
5.3443
Å
Cell c
5.3443
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4NiMo
Ta
4.00 · 66.7%
Ni
1.00 · 16.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.7633
eV/atom
Formation energy
0.5668
eV/atom
Corrected total energy
-60.6248
eV
Raw total energy
-60.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7672
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta5Mo3 Ta5Mo2 Ta2Ni

Computed at

2023-03-21 16:19:07.342469

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005459541).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005459541
data_agm005459541
_cell_length_a     5.34427
_cell_length_b     5.34427
_cell_length_c     5.34427
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       107.93191
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.37617 0.87148 0.37617 1.00000
  Ta2 Ta 0.87148 0.37617 0.37617 1.00000
  Ta3 Ta 0.37617 0.37617 0.87148 1.00000
  Ta4 Ta 0.37617 0.37617 0.37617 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.75000 0.75000 0.75000 1.00000
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