Navigation

HEAS Data Platform · Materials Science Database

Ta(CoNi2)4

Alexandria ALEX

Alex-ID: agm097640902 · Space group: Pm (#6)

Basic Information

Formula
Ta(CoNi2)4
Alex-ID
agm097640902
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
153.85
ų
Cell a
6.6320
Å
Cell b
4.0227
Å
Cell c
6.5969
Å
α angle
90.00
°
β angle
119.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(CoNi2)4
Ta
1.00 · 7.7%
Co
4.00 · 30.8%
Ni
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
0.0587
eV/atom
Corrected total energy
-85.8562
eV
Raw total energy
-85.8562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
14.6586
Total magnetisation
8.8222
μB

Additional Information

Prototype ID

AB4C8_1223_spg38

Decomposition

CoNi3 Co3Ni TaNi3

Computed at

2025-06-12 23:59:41

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: agm097640902).

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 agm097640902
data_agm097640902
_cell_length_a     6.63201
_cell_length_b     4.02267
_cell_length_c     6.59693
_cell_angle_alpha  90.00000
_cell_angle_beta   119.04999
_cell_angle_gamma  90.00000
_cell_volume       153.85471
_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 0.06234 0.00000 0.00417 1.00000
  Co1 Co 0.83899 0.50000 0.03754 1.00000
  Co2 Co 0.41518 0.50000 0.89303 1.00000
  Co3 Co 0.56393 0.50000 0.61496 1.00000
  Co4 Co 0.14345 0.50000 0.44750 1.00000
  Ni1 Ni 0.90692 0.00000 0.28780 1.00000
  Ni2 Ni 0.47761 0.00000 0.13046 1.00000
  Ni3 Ni 0.19113 0.00000 0.69856 1.00000
  Ni4 Ni 0.75118 0.00000 0.56105 1.00000
  Ni5 Ni 0.34209 0.00000 0.42083 1.00000
  Ni6 Ni 0.69926 0.50000 0.31858 1.00000
  Ni7 Ni 0.61687 0.00000 0.85178 1.00000
  Ni8 Ni 0.99105 0.50000 0.73375 1.00000
Get direct link