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CeTaSi

Alexandria ALEX

Alex-ID: agm005671365 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
CeTaSi
Alex-ID
agm005671365
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
254.57
ų
Cell a
3.6197
Å
Cell b
8.3863
Å
Cell c
8.3863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTaSi
Ce
4.00 · 33.3%
Ta
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.3873
eV/atom
Corrected total energy
-97.4862
eV
Raw total energy
-97.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
20.0352
Total magnetisation
2.3252
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

Ce4TaSi3 Ta5Si3 Ce

Computed at

2023-06-18 11:29:01.777350

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: agm005671365).

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 agm005671365
data_agm005671365
_cell_length_a     3.61971
_cell_length_b     8.38628
_cell_length_c     8.38627
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.57260
_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
  Ce1 Ce 0.50000 0.75622 0.58334 1.00000
  Ce2 Ce 0.00000 0.41666 0.75622 1.00000
  Ce3 Ce 0.00000 0.58334 0.24378 1.00000
  Ce4 Ce 0.50000 0.24378 0.41666 1.00000
  Ta1 Ta 0.50000 0.88595 0.15168 1.00000
  Ta2 Ta 0.50000 0.11405 0.84832 1.00000
  Ta3 Ta 0.00000 0.15168 0.11405 1.00000
  Ta4 Ta 0.00000 0.84832 0.88595 1.00000
  Si1 Si 0.50000 0.36473 0.04961 1.00000
  Si2 Si 0.00000 0.95039 0.36473 1.00000
  Si3 Si 0.00000 0.04961 0.63527 1.00000
  Si4 Si 0.50000 0.63527 0.95039 1.00000
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