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CsAgTeIrSe

Alexandria ALEX

Alex-ID: agm002018355 · Space group: P1 (#1)

Basic Information

Formula
CsAgTeIrSe
Alex-ID
agm002018355
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.86
ų
Cell a
3.9346
Å
Cell b
6.7567
Å
Cell c
6.8358
Å
α angle
111.18
°
β angle
106.82
°
γ angle
90.60
°

Composition

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

Energy & Stability

Energy above hull
0.2861
eV/atom
Formation energy
-0.2342
eV/atom
Corrected total energy
-20.3722
eV
Raw total energy
-20.3722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1664_spg1

Decomposition

CsAgSe Te2Ir Ir

Computed at

2021-11-21 23:06:58

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: agm002018355).

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 agm002018355
data_agm002018355
_cell_length_a     3.93459
_cell_length_b     6.75673
_cell_length_c     6.83577
_cell_angle_alpha  111.17540
_cell_angle_beta   106.81961
_cell_angle_gamma  90.59753
_cell_volume       160.85807
_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 0.75193 0.02168 0.26312 1.00000
  Te1 Te 0.42506 0.66508 0.62955 1.00000
  Ag1 Ag 0.20664 0.52444 0.19031 1.00000
  Se1 Se 0.53834 0.31591 0.86719 1.00000
  Ir1 Ir 0.98805 0.49190 0.76133 1.00000
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