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CsTeAu

Alexandria ALEX

Alex-ID: agm074287812 · Space group: P3_112 (#151)

Basic Information

Formula
CsTeAu
Alex-ID
agm074287812
Elements
3
Sites
9
Space group
P3_112 (#151)
Crystal system
trigonal
Volume
483.72
ų
Cell a
7.7237
Å
Cell b
7.7237
Å
Cell c
9.3631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTeAu
Cs
3.00 · 33.3%
Te
3.00 · 33.3%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.6556
eV/atom
Corrected total energy
-27.7264
eV
Raw total energy
-27.7264
eV

Electronic Structure

Indirect band gap
1.8033
eV
Direct band gap
1.8187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8715_spg145

Decomposition

CsTeAu

Computed at

2025-01-16 18:10:48

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: agm074287812).

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 agm074287812
data_agm074287812
_cell_length_a     7.72366
_cell_length_b     7.72366
_cell_length_c     9.36308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       483.72174
_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 0.84284 0.15716 0.83333 1.00000
  Cs2 Cs 0.84284 0.68568 0.16667 1.00000
  Cs3 Cs 0.31432 0.15716 0.50000 1.00000
  Te1 Te 0.84682 0.15318 0.33333 1.00000
  Te2 Te 0.84682 0.69364 0.66667 1.00000
  Te3 Te 0.30636 0.15318 0.00000 1.00000
  Au1 Au 0.56782 0.43218 0.83333 1.00000
  Au2 Au 0.56782 0.13564 0.16667 1.00000
  Au3 Au 0.86436 0.43218 0.50000 1.00000
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