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Cs2Ta(OsO4)3

Alexandria ALEX

Alex-ID: agm030239874 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Ta(OsO4)3
Alex-ID
agm030239874
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.43
ų
Cell a
7.3846
Å
Cell b
7.3846
Å
Cell c
7.3846
Å
α angle
58.87
°
β angle
58.87
°
γ angle
58.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ta(OsO4)3
Cs
2.00 · 11.1%
Ta
1.00 · 5.6%
Os
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-2.0173
eV/atom
Corrected total energy
-143.0649
eV
Raw total energy
-134.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6798
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs(OsO4)2 Cs(OsO3)2 Cs2Ta4O11

Computed at

2025-02-07 12:26:07

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: agm030239874).

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 agm030239874
data_agm030239874
_cell_length_a     7.38455
_cell_length_b     7.38455
_cell_length_c     7.38455
_cell_angle_alpha  58.87377
_cell_angle_beta   58.87377
_cell_angle_gamma  58.87377
_cell_volume       277.42545
_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 0.62429 0.62429 0.62429 1.00000
  Cs2 Cs 0.37571 0.37571 0.37571 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30654 0.30654 0.93035 1.00000
  O2 O 0.93099 0.93099 0.32394 1.00000
  O3 O 0.93099 0.32394 0.93099 1.00000
  O4 O 0.30654 0.93035 0.30654 1.00000
  O5 O 0.32394 0.93099 0.93099 1.00000
  O6 O 0.93035 0.30654 0.30654 1.00000
  O7 O 0.69346 0.69346 0.06965 1.00000
  O8 O 0.06901 0.06901 0.67606 1.00000
  O9 O 0.06901 0.67606 0.06901 1.00000
  O10 O 0.69346 0.06965 0.69346 1.00000
  O11 O 0.67606 0.06901 0.06901 1.00000
  O12 O 0.06965 0.69346 0.69346 1.00000
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