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Ta3Co4

Alexandria ALEX

Alex-ID: agm005487250 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta3Co4
Alex-ID
agm005487250
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.55
ų
Cell a
10.2368
Å
Cell b
10.2368
Å
Cell c
10.2368
Å
α angle
162.45
°
β angle
162.45
°
γ angle
24.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Co4
Ta
3.00 · 42.9%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-64.6236
eV
Raw total energy
-64.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2067
Total magnetisation
2.6739
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

TaCo3 Ta7Co6

Computed at

2023-03-17 23:02:23.258939

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: agm005487250).

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 agm005487250
data_agm005487250
_cell_length_a     10.23677
_cell_length_b     10.23677
_cell_length_c     10.23677
_cell_angle_alpha  162.44674
_cell_angle_beta   162.44674
_cell_angle_gamma  24.92313
_cell_volume       97.54509
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.70326 0.70326 0.00000 1.00000
  Ta3 Ta 0.29674 0.29674 0.00000 1.00000
  Co1 Co 0.86177 0.86177 0.00000 1.00000
  Co2 Co 0.56626 0.56626 0.00000 1.00000
  Co3 Co 0.43374 0.43374 0.00000 1.00000
  Co4 Co 0.13823 0.13823 0.00000 1.00000
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