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CsThTe3Au

Alexandria ALEX

Alex-ID: agm024220828 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsThTe3Au
Alex-ID
agm024220828
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
490.11
ų
Cell a
8.9274
Å
Cell b
4.6160
Å
Cell c
12.0923
Å
α angle
90.00
°
β angle
100.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsThTe3Au
Cs
2.00 · 16.7%
Th
2.00 · 16.7%
Te
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-1.0018
eV/atom
Corrected total energy
-53.9835
eV
Raw total energy
-53.9835
eV

Electronic Structure

Indirect band gap
1.1684
eV
Direct band gap
1.1984
eV
DOS at Fermi level
-0.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_45_spg11

Decomposition

CsThTe3Au

Computed at

2025-03-02 05:15:46

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: agm024220828).

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 agm024220828
data_agm024220828
_cell_length_a     8.92739
_cell_length_b     4.61603
_cell_length_c     12.09229
_cell_angle_alpha  90.00000
_cell_angle_beta   100.40662
_cell_angle_gamma  90.00000
_cell_volume       490.11488
_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 0.79117 0.75000 0.67775 1.00000
  Cs2 Cs 0.20883 0.25000 0.32225 1.00000
  Th1 Th 0.66569 0.25000 0.14492 1.00000
  Th2 Th 0.33431 0.75000 0.85508 1.00000
  Te1 Te 0.68799 0.25000 0.41118 1.00000
  Te2 Te 0.90195 0.75000 0.12890 1.00000
  Te3 Te 0.41271 0.75000 0.12297 1.00000
  Te4 Te 0.31201 0.75000 0.58882 1.00000
  Te5 Te 0.58729 0.25000 0.87703 1.00000
  Te6 Te 0.09805 0.25000 0.87110 1.00000
  Au1 Au 0.20959 0.25000 0.67228 1.00000
  Au2 Au 0.79041 0.75000 0.32772 1.00000
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