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Ta4Co

Alexandria ALEX

Alex-ID: agm005262329 · Space group: Fd-3m (#227)

Basic Information

Formula
Ta4Co
Alex-ID
agm005262329
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
194.60
ų
Cell a
6.5045
Å
Cell b
6.5045
Å
Cell c
6.5045
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Co
Ta
8.00 · 80.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
1.1850
eV/atom
Formation energy
1.0380
eV/atom
Corrected total energy
-98.6889
eV
Raw total energy
-98.6889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5050
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

Ta2Co Ta

Computed at

2023-04-21 05:03:52.886308

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: agm005262329).

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 agm005262329
data_agm005262329
_cell_length_a     6.50454
_cell_length_b     6.50454
_cell_length_c     6.50454
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       194.59635
_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 0.85830 0.85830 0.85830 1.00000
  Ta2 Ta 0.85830 0.42511 0.85830 1.00000
  Ta3 Ta 0.85830 0.85830 0.42511 1.00000
  Ta4 Ta 0.39170 0.82489 0.39170 1.00000
  Ta5 Ta 0.39170 0.39170 0.39170 1.00000
  Ta6 Ta 0.42511 0.85830 0.85830 1.00000
  Ta7 Ta 0.39170 0.39170 0.82489 1.00000
  Ta8 Ta 0.82489 0.39170 0.39170 1.00000
  Co1 Co 0.25000 0.25000 0.25000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
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