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HEAS Data Platform · Materials Science Database

Ta4CoNi3

Alexandria ALEX

Alex-ID: agm012770845 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ta4CoNi3
Alex-ID
agm012770845
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
116.85
ų
Cell a
3.0650
Å
Cell b
3.9493
Å
Cell c
9.6535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4CoNi3
Ta
4.00 · 50.0%
Co
1.00 · 12.5%
Ni
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.1908
eV/atom
Corrected total energy
-73.4124
eV
Raw total energy
-73.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Ta4CoNi Ta2Co TaNi3

Computed at

2025-06-30 22:24:30

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: agm012770845).

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 agm012770845
data_agm012770845
_cell_length_a     3.06497
_cell_length_b     3.94932
_cell_length_c     9.65349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.85125
_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 0.50000 0.50000 0.28701 1.00000
  Ta2 Ta 0.00000 0.50000 0.78603 1.00000
  Ta3 Ta 0.00000 0.00000 0.07567 1.00000
  Ta4 Ta 0.50000 0.00000 0.58651 1.00000
  Co1 Co 0.50000 0.50000 0.02305 1.00000
  Ni1 Ni 0.00000 0.50000 0.50793 1.00000
  Ni2 Ni 0.00000 0.00000 0.35233 1.00000
  Ni3 Ni 0.50000 0.00000 0.86022 1.00000
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