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CsThAuSe3

Alexandria ALEX

Alex-ID: agm002355152 · Space group: P2_1/m (#11)

Basic Information

Formula
CsThAuSe3
Alex-ID
agm002355152
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
405.51
ų
Cell a
4.3515
Å
Cell b
9.6111
Å
Cell c
10.4274
Å
α angle
111.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsThAuSe3
Cs
2.00 · 16.7%
Au
2.00 · 16.7%
Se
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2708
eV/atom
Corrected total energy
-59.3058
eV
Raw total energy
-59.3058
eV

Electronic Structure

Indirect band gap
0.9949
eV
Direct band gap
0.9949
eV
DOS at Fermi level
-0.0172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

CsThAuSe3

Computed at

2019-03-02 09:12:03

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: agm002355152).

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 agm002355152
data_agm002355152
_cell_length_a     4.35152
_cell_length_b     9.61114
_cell_length_c     10.42744
_cell_angle_alpha  111.59020
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.50994
_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 0.75000 0.21901 0.25589 1.00000
  Cs2 Cs 0.25000 0.78099 0.74411 1.00000
  Au1 Au 0.25000 0.90001 0.39802 1.00000
  Au2 Au 0.75000 0.09999 0.60198 1.00000
  Se1 Se 0.25000 0.22675 0.54020 1.00000
  Se2 Se 0.75000 0.12052 0.86350 1.00000
  Se3 Se 0.75000 0.53251 0.85783 1.00000
  Se4 Se 0.75000 0.77325 0.45980 1.00000
  Se5 Se 0.25000 0.46749 0.14217 1.00000
  Se6 Se 0.25000 0.87948 0.13650 1.00000
  Th1 Th 0.25000 0.31287 0.83501 1.00000
  Th2 Th 0.75000 0.68713 0.16499 1.00000
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