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Cs3(Te2As)2

Alexandria ALEX

Alex-ID: agm005649800 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(Te2As)2
Alex-ID
agm005649800
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
875.53
ų
Cell a
9.5995
Å
Cell b
10.1757
Å
Cell c
10.3065
Å
α angle
119.58
°
β angle
89.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Te2As)2
Cs
6.00 · 33.3%
Te
8.00 · 44.4%
As
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.5919
eV/atom
Corrected total energy
-59.5252
eV
Raw total energy
-59.5252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

Cs2Te3As Cs3Te3As As

Computed at

2023-06-26 17:42:14.086994

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: agm005649800).

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 agm005649800
data_agm005649800
_cell_length_a     9.59952
_cell_length_b     10.17569
_cell_length_c     10.30646
_cell_angle_alpha  119.58112
_cell_angle_beta   89.91923
_cell_angle_gamma  90.00002
_cell_volume       875.52894
_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 0.08438 0.73115 0.73127 1.00000
  Cs2 Cs 0.41561 0.99989 0.26873 1.00000
  Cs3 Cs 0.91562 0.26885 0.26873 1.00000
  Cs4 Cs 0.58439 0.00011 0.73127 1.00000
  Cs5 Cs 0.75000 0.52994 0.00000 1.00000
  Cs6 Cs 0.25000 0.47006 1.00000 1.00000
  Te1 Te 0.47419 0.69970 0.84487 1.00000
  Te2 Te 0.02581 0.85483 0.15513 1.00000
  Te3 Te 0.52581 0.30030 0.15513 1.00000
  Te4 Te 0.97419 0.14517 0.84487 1.00000
  Te5 Te 0.82188 0.69704 0.42340 1.00000
  Te6 Te 0.67812 0.27364 0.57660 1.00000
  Te7 Te 0.17812 0.30296 0.57660 1.00000
  Te8 Te 0.32188 0.72636 0.42340 1.00000
  As1 As 0.53047 0.54863 0.40791 1.00000
  As2 As 0.96953 0.14072 0.59209 1.00000
  As3 As 0.46953 0.45137 0.59209 1.00000
  As4 As 0.03047 0.85928 0.40791 1.00000
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