Navigation

HEAS Data Platform · Materials Science Database

CsCd2H8Se

Alexandria ALEX

Alex-ID: agm007441925 · Space group: P-1 (#2)

Basic Information

Formula
CsCd2H8Se
Alex-ID
agm007441925
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.47
ų
Cell a
4.8934
Å
Cell b
6.8073
Å
Cell c
6.7925
Å
α angle
107.38
°
β angle
92.43
°
γ angle
65.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2H8Se
Cs
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.4031
eV/atom
Formation energy
0.1519
eV/atom
Corrected total energy
-30.2898
eV
Raw total energy
-30.2898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

CsH3Se CdH4 Cs2CdSe2

Computed at

2024-02-08 15:10:35

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: agm007441925).

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 agm007441925
data_agm007441925
_cell_length_a     4.89339
_cell_length_b     6.80735
_cell_length_c     6.79255
_cell_angle_alpha  107.38059
_cell_angle_beta   92.43155
_cell_angle_gamma  65.40705
_cell_volume       195.47123
_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 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.71953 0.50907 0.84366 1.00000
  Cd2 Cd 0.28047 0.49093 0.15634 1.00000
  H1 H 0.31310 0.40210 0.88090 1.00000
  H2 H 0.92596 0.16642 0.84470 1.00000
  H3 H 0.33669 0.80849 0.86799 1.00000
  H4 H 0.68690 0.59790 0.11910 1.00000
  H5 H 0.66331 0.19151 0.13201 1.00000
  H6 H 0.07404 0.83358 0.15530 1.00000
  H7 H 0.19315 0.57246 0.41897 1.00000
  H8 H 0.80685 0.42754 0.58103 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link