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Ca4TaTc

Alexandria ALEX

Alex-ID: agm005474398 · Space group: F-43m (#216)

Basic Information

Formula
Ca4TaTc
Alex-ID
agm005474398
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
169.06
ų
Cell a
6.2066
Å
Cell b
6.2066
Å
Cell c
6.2066
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TaTc
Ca
4.00 · 66.7%
Ta
1.00 · 16.7%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
1.5284
eV/atom
Formation energy
1.3628
eV/atom
Corrected total energy
-22.0499
eV
Raw total energy
-22.0499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.1488
Total magnetisation
0.6323
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ca TaTc

Computed at

2023-03-19 06:39:21.645933

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: agm005474398).

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 agm005474398
data_agm005474398
_cell_length_a     6.20657
_cell_length_b     6.20657
_cell_length_c     6.20657
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       169.05930
_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
  Ca1 Ca 0.87601 0.37466 0.37466 1.00000
  Ca2 Ca 0.37466 0.37466 0.87601 1.00000
  Ca3 Ca 0.37466 0.87601 0.37466 1.00000
  Ca4 Ca 0.37466 0.37466 0.37466 1.00000
  Ta1 Ta 0.75000 0.75000 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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