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CsCaTeSe

Alexandria ALEX

Alex-ID: agm002052811 · Space group: Cm (#8)

Basic Information

Formula
CsCaTeSe
Alex-ID
agm002052811
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
289.98
ų
Cell a
9.2287
Å
Cell b
3.7436
Å
Cell c
8.3957
Å
α angle
90.00
°
β angle
91.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaTeSe
Cs
2.00 · 25.0%
Ca
2.00 · 25.0%
Te
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
-1.1732
eV/atom
Corrected total energy
-28.3669
eV
Raw total energy
-28.3669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3158
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD_378_spg8

Decomposition

CsTe CaSe

Computed at

2021-10-19 14:27:06

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: agm002052811).

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 agm002052811
data_agm002052811
_cell_length_a     9.22866
_cell_length_b     3.74355
_cell_length_c     8.39574
_cell_angle_alpha  90.00000
_cell_angle_beta   91.30532
_cell_angle_gamma  90.00000
_cell_volume       289.98055
_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 0.06845 0.00000 0.90099 1.00000
  Cs2 Cs 0.06845 0.50000 0.40099 1.00000
  Ca1 Ca 0.61129 0.00000 0.90390 1.00000
  Ca2 Ca 0.61129 0.50000 0.40390 1.00000
  Te1 Te 0.38432 0.00000 0.19967 1.00000
  Te2 Te 0.38432 0.50000 0.69967 1.00000
  Se1 Se 0.78563 0.00000 0.60014 1.00000
  Se2 Se 0.78563 0.50000 0.10014 1.00000
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