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Cs2TaO

Alexandria ALEX

Alex-ID: agm005490122 · Space group: I-42d (#122)

Basic Information

Formula
Cs2TaO
Alex-ID
agm005490122
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
382.24
ų
Cell a
10.0232
Å
Cell b
10.0232
Å
Cell c
10.0232
Å
α angle
92.24
°
β angle
92.24
°
γ angle
157.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TaO
Cs
4.00 · 50.0%
Ta
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8483
eV/atom
Formation energy
-0.4449
eV/atom
Corrected total energy
-40.6066
eV
Raw total energy
-39.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4798
Total magnetisation
5.3940
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs3TaO4 Cs Ta

Computed at

2023-03-19 03:59:29.836013

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: agm005490122).

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 agm005490122
data_agm005490122
_cell_length_a     10.02322
_cell_length_b     10.02322
_cell_length_c     10.02322
_cell_angle_alpha  92.23546
_cell_angle_beta   92.23546
_cell_angle_gamma  157.21840
_cell_volume       382.24314
_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
  Cs1 Cs 0.62500 0.32314 0.19814 1.00000
  Cs2 Cs 0.12500 0.42686 0.80186 1.00000
  Cs3 Cs 0.67686 0.87500 0.30186 1.00000
  Cs4 Cs 0.57314 0.37500 0.69814 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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