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CsHSe

Alexandria ALEX

Alex-ID: agm073446232 · Space group: P-6 (#174)

Basic Information

Formula
CsHSe
Alex-ID
agm073446232
Elements
3
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
311.02
ų
Cell a
4.8816
Å
Cell b
8.5687
Å
Cell c
8.5799
Å
α angle
60.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHSe
Cs
3.00 · 33.3%
H
3.00 · 33.3%
Se
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.7483
eV/atom
Corrected total energy
-29.4951
eV
Raw total energy
-29.4951
eV

Electronic Structure

Indirect band gap
2.6257
eV
Direct band gap
2.6257
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7399_spg38

Decomposition

CsHSe

Computed at

2024-12-31 08:13:31

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: agm073446232).

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 agm073446232
data_agm073446232
_cell_length_a     4.88165
_cell_length_b     8.56874
_cell_length_c     8.57989
_cell_angle_alpha  60.06608
_cell_angle_beta   90.00285
_cell_angle_gamma  90.00320
_cell_volume       311.01722
_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 0.17595 0.69653 0.31500 1.00000
  Cs2 Cs 0.17590 0.98836 0.69667 1.00000
  Cs3 Cs 0.17597 0.31464 0.98844 1.00000
  H1 H 0.67628 0.27550 0.52038 1.00000
  H2 H 0.67592 0.20447 0.27500 1.00000
  H3 H 0.67611 0.52049 0.20422 1.00000
  Se1 Se 0.67623 0.00459 0.35954 1.00000
  Se2 Se 0.67611 0.63582 0.00464 1.00000
  Se3 Se 0.67605 0.35960 0.63613 1.00000
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