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Ca2Ta2Si

Alexandria ALEX

Alex-ID: agm005407022 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Ta2Si
Alex-ID
agm005407022
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.02
ų
Cell a
10.3347
Å
Cell b
10.3347
Å
Cell c
10.3347
Å
α angle
159.68
°
β angle
159.68
°
γ angle
28.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ta2Si
Ca
2.00 · 40.0%
Ta
2.00 · 40.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8495
eV/atom
Formation energy
0.5130
eV/atom
Corrected total energy
-30.5673
eV
Raw total energy
-30.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.3428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

Ta2Si Ca

Computed at

2023-03-17 21:23:17.464249

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: agm005407022).

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 agm005407022
data_agm005407022
_cell_length_a     10.33471
_cell_length_b     10.33471
_cell_length_c     10.33471
_cell_angle_alpha  159.68214
_cell_angle_beta   159.68214
_cell_angle_gamma  28.88850
_cell_volume       133.01503
_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 0.59372 0.59372 0.00000 1.00000
  Ca2 Ca 0.40628 0.40628 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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