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Cs(Te2As)4

Alexandria ALEX

Alex-ID: agm097946758 · Space group: P1 (#1)

Basic Information

Formula
Cs(Te2As)4
Alex-ID
agm097946758
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
487.18
ų
Cell a
5.4928
Å
Cell b
9.6190
Å
Cell c
9.9754
Å
α angle
111.01
°
β angle
82.07
°
γ angle
94.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Te2As)4
Cs
1.00 · 7.7%
Te
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.0616
eV/atom
Corrected total energy
-45.3893
eV
Raw total energy
-45.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Te3As2 Cs2Te5 As

Computed at

2025-06-02 09:59:51

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: agm097946758).

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 agm097946758
data_agm097946758
_cell_length_a     5.49284
_cell_length_b     9.61900
_cell_length_c     9.97541
_cell_angle_alpha  111.00875
_cell_angle_beta   82.06918
_cell_angle_gamma  94.08761
_cell_volume       487.17975
_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 0.21736 0.23610 0.10298 1.00000
  Te1 Te 0.73856 0.16317 0.42703 1.00000
  Te2 Te 0.70513 0.04546 0.77968 1.00000
  Te3 Te 0.80238 0.77673 0.30845 1.00000
  Te4 Te 0.66470 0.62088 0.79053 1.00000
  Te5 Te 0.69481 0.50015 0.34530 1.00000
  Te6 Te 0.26273 0.33791 0.72106 1.00000
  Te7 Te 0.21227 0.68951 0.07932 1.00000
  Te8 Te 0.27144 0.73597 0.59797 1.00000
  As1 As 0.97097 0.86112 0.84361 1.00000
  As2 As 0.02982 0.07552 0.56678 1.00000
  As3 As 0.90688 0.48634 0.92820 1.00000
  As4 As 0.02294 0.47114 0.50908 1.00000
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