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TaCo3

Alexandria ALEX

Alex-ID: agm005496462 · Space group: Cmcm (#63)

Basic Information

Formula
TaCo3
Alex-ID
agm005496462
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
108.75
ų
Cell a
4.9974
Å
Cell b
4.9974
Å
Cell c
4.3741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCo3
Ta
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6079
eV/atom
Formation energy
0.3883
eV/atom
Corrected total energy
-63.3415
eV
Raw total energy
-63.3415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.3664
Total magnetisation
7.2685
μB

Additional Information

Prototype ID

AB3_156_spg166

Decomposition

TaCo3

Computed at

2023-03-18 18:26:48.976686

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: agm005496462).

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 agm005496462
data_agm005496462
_cell_length_a     4.99740
_cell_length_b     4.99740
_cell_length_c     4.37413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.44959
_cell_volume       108.74589
_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 0.39598 0.60402 0.75000 1.00000
  Ta2 Ta 0.60402 0.39598 0.25000 1.00000
  Co1 Co 0.94147 0.05853 0.25000 1.00000
  Co2 Co 0.05853 0.94147 0.75000 1.00000
  Co3 Co 0.42951 0.91091 0.25000 1.00000
  Co4 Co 0.57049 0.08909 0.75000 1.00000
  Co5 Co 0.08909 0.57049 0.25000 1.00000
  Co6 Co 0.91091 0.42951 0.75000 1.00000
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