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CaTa8

Alexandria ALEX

Alex-ID: agm005504718 · Space group: I4/mmm (#139)

Basic Information

Formula
CaTa8
Alex-ID
agm005504718
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.06
ų
Cell a
6.4973
Å
Cell b
6.4973
Å
Cell c
6.4973
Å
α angle
97.85
°
β angle
97.85
°
γ angle
136.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTa8
Ca
1.00 · 11.1%
Ta
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4608
eV/atom
Formation energy
0.4608
eV/atom
Corrected total energy
-92.6759
eV
Raw total energy
-92.6759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
13.2889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Ta Ca

Computed at

2023-03-19 12:09:13.722136

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: agm005504718).

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 agm005504718
data_agm005504718
_cell_length_a     6.49727
_cell_length_b     6.49727
_cell_length_c     6.49727
_cell_angle_alpha  97.85245
_cell_angle_beta   97.85245
_cell_angle_gamma  136.61503
_cell_volume       175.05918
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.67375 0.32625 0.00000 1.00000
  Ta2 Ta 0.32625 0.67375 0.00000 1.00000
  Ta3 Ta 0.00000 0.65981 0.65981 1.00000
  Ta4 Ta 0.32625 0.32625 0.65251 1.00000
  Ta5 Ta 0.65981 0.00000 0.65981 1.00000
  Ta6 Ta 0.67375 0.67375 0.34749 1.00000
  Ta7 Ta 0.00000 0.34019 0.34019 1.00000
  Ta8 Ta 0.34019 0.00000 0.34019 1.00000
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