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CsAg2(Te3As)2

Alexandria ALEX

Alex-ID: agm004576007 · Space group: P-1 (#2)

Basic Information

Formula
CsAg2(Te3As)2
Alex-ID
agm004576007
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
405.14
ų
Cell a
9.6443
Å
Cell b
9.3699
Å
Cell c
9.5177
Å
α angle
114.44
°
β angle
88.61
°
γ angle
39.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2(Te3As)2
Cs
1.00 · 9.1%
Ag
2.00 · 18.2%
Te
6.00 · 54.5%
As
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-36.0370
eV
Raw total energy
-36.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_268_spg2

Decomposition

CsAg3Te2 Te Cs2Te5 Te3As2

Computed at

2022-06-23 05:54:23.322994

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: agm004576007).

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 agm004576007
data_agm004576007
_cell_length_a     9.64433
_cell_length_b     9.36994
_cell_length_c     9.51775
_cell_angle_alpha  114.44455
_cell_angle_beta   88.60585
_cell_angle_gamma  39.76794
_cell_volume       405.13705
_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 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.12981 0.75543 0.00506 1.00000
  Ag2 Ag 0.87019 0.24457 0.99494 1.00000
  Te1 Te 0.39645 0.77722 0.02276 1.00000
  Te2 Te 0.15818 0.23965 0.98329 1.00000
  Te3 Te 0.23764 0.83818 0.56843 1.00000
  Te4 Te 0.84182 0.76035 0.01671 1.00000
  Te5 Te 0.76236 0.16182 0.43157 1.00000
  Te6 Te 0.60355 0.22278 0.97724 1.00000
  As1 As 0.79614 0.39564 0.67509 1.00000
  As2 As 0.20386 0.60436 0.32491 1.00000
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