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CsAgTeIrSe

Alexandria ALEX

Alex-ID: agm002018352 · Space group: P1 (#1)

Basic Information

Formula
CsAgTeIrSe
Alex-ID
agm002018352
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.07
ų
Cell a
3.9509
Å
Cell b
5.5807
Å
Cell c
8.0809
Å
α angle
70.74
°
β angle
78.66
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgTeIrSe
Cs
1.00 · 20.0%
Ag
1.00 · 20.0%
Te
1.00 · 20.0%
Ir
1.00 · 20.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-0.2966
eV/atom
Corrected total energy
-20.6841
eV
Raw total energy
-20.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1442_spg8

Decomposition

CsAgSe Te2Ir Ir

Computed at

2021-11-13 05:53:04.786552

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: agm002018352).

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 agm002018352
data_agm002018352
_cell_length_a     3.95091
_cell_length_b     5.58070
_cell_length_c     8.08094
_cell_angle_alpha  70.74435
_cell_angle_beta   78.66127
_cell_angle_gamma  73.27291
_cell_volume       160.06765
_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 0.74976 0.36908 0.98238 1.00000
  Ag1 Ag 0.77870 0.35169 0.50534 1.00000
  Te1 Te 0.33858 0.79710 0.31491 1.00000
  Ir1 Ir 0.73347 0.85724 0.51531 1.00000
  Se1 Se 0.13647 0.91340 0.70108 1.00000
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