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CsCu2HSe

Alexandria ALEX

Alex-ID: agm005010396 · Space group: P2_1/m (#11)

Basic Information

Formula
CsCu2HSe
Alex-ID
agm005010396
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.28
ų
Cell a
4.1308
Å
Cell b
8.3834
Å
Cell c
6.4564
Å
α angle
83.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2HSe
Cs
2.00 · 20.0%
Cu
4.00 · 40.0%
H
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-34.7918
eV
Raw total energy
-34.7918
eV

Electronic Structure

Indirect band gap
1.3134
eV
Direct band gap
1.4051
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1797_spg11

Decomposition

CsHSe Cu

Computed at

2022-07-04 08:52:20.102796

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: agm005010396).

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 agm005010396
data_agm005010396
_cell_length_a     4.13079
_cell_length_b     8.38341
_cell_length_c     6.45639
_cell_angle_alpha  83.81186
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.28258
_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 0.25000 0.15327 0.73154 1.00000
  Cs2 Cs 0.75000 0.84673 0.26846 1.00000
  Cu1 Cu 0.75000 0.43626 0.41920 1.00000
  Cu2 Cu 0.25000 0.56374 0.58080 1.00000
  Cu3 Cu 0.75000 0.53844 0.84109 1.00000
  Cu4 Cu 0.25000 0.46156 0.15891 1.00000
  H1 H 0.25000 0.59006 0.33386 1.00000
  H2 H 0.75000 0.40994 0.66614 1.00000
  Se1 Se 0.25000 0.71122 0.86866 1.00000
  Se2 Se 0.75000 0.28878 0.13134 1.00000
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