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CsAgTeIrSe

Alexandria ALEX

Alex-ID: agm002018348 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsAgTeIrSe
Alex-ID
agm002018348
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
317.13
ų
Cell a
5.5179
Å
Cell b
4.3390
Å
Cell c
14.3395
Å
α angle
90.00
°
β angle
112.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgTeIrSe
Cs
2.00 · 20.0%
Ag
2.00 · 20.0%
Te
2.00 · 20.0%
Ir
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3127
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-40.4780
eV
Raw total energy
-40.4780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_590_spg8

Decomposition

CsAgSe Te2Ir Ir

Computed at

2021-11-13 05:51:47.469415

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: agm002018348).

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 agm002018348
data_agm002018348
_cell_length_a     5.51793
_cell_length_b     4.33895
_cell_length_c     14.33952
_cell_angle_alpha  90.00000
_cell_angle_beta   112.52329
_cell_angle_gamma  90.00000
_cell_volume       317.13022
_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 0.13529 0.00000 0.98431 1.00000
  Cs2 Cs 0.13529 0.50000 0.48431 1.00000
  Ag1 Ag 0.72273 0.00000 0.22641 1.00000
  Ag2 Ag 0.72273 0.50000 0.72641 1.00000
  Te1 Te 0.94612 0.00000 0.67821 1.00000
  Te2 Te 0.94612 0.50000 0.17821 1.00000
  Ir1 Ir 0.44097 0.00000 0.77017 1.00000
  Ir2 Ir 0.44097 0.50000 0.27017 1.00000
  Se1 Se 0.46632 0.00000 0.35039 1.00000
  Se2 Se 0.46632 0.50000 0.85039 1.00000
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