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Ca4TaOs

Alexandria ALEX

Alex-ID: agm005454735 · Space group: F-43m (#216)

Basic Information

Formula
Ca4TaOs
Alex-ID
agm005454735
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
150.78
ų
Cell a
5.9743
Å
Cell b
5.9743
Å
Cell c
5.9743
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TaOs
Ca
4.00 · 66.7%
Ta
1.00 · 16.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
1.5309
eV/atom
Formation energy
1.4322
eV/atom
Corrected total energy
-22.4976
eV
Raw total energy
-22.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4899
Total magnetisation
3.0269
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta3Os2 Ta3Os4 Ca

Computed at

2023-03-19 06:38:11.506058

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: agm005454735).

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 agm005454735
data_agm005454735
_cell_length_a     5.97433
_cell_length_b     5.97433
_cell_length_c     5.97433
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       150.78332
_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 0.87306 0.37565 0.37565 1.00000
  Ca2 Ca 0.37565 0.37565 0.87306 1.00000
  Ca3 Ca 0.37565 0.87306 0.37565 1.00000
  Ca4 Ca 0.37565 0.37565 0.37565 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
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