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Cs3HSe2

Alexandria ALEX

Alex-ID: agm005744544 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs3HSe2
Alex-ID
agm005744544
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,029.44
ų
Cell a
4.8580
Å
Cell b
14.8803
Å
Cell c
14.2445
Å
α angle
90.00
°
β angle
88.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HSe2
Cs
12.00 · 50.0%
H
4.00 · 16.7%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.8964
eV/atom
Corrected total energy
-72.6755
eV
Raw total energy
-72.6755
eV

Electronic Structure

Indirect band gap
1.3809
eV
Direct band gap
1.3809
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.3755
μB

Additional Information

Prototype ID

AB2C3_1993_spg14

Decomposition

Cs2Se CsHSe

Computed at

2023-07-10 19:42:28.940458

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: agm005744544).

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 agm005744544
data_agm005744544
_cell_length_a     4.85797
_cell_length_b     14.88032
_cell_length_c     14.24448
_cell_angle_alpha  89.99998
_cell_angle_beta   88.69257
_cell_angle_gamma  90.00000
_cell_volume       1029.43900
_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 0.24630 0.39073 0.05484 1.00000
  Cs2 Cs 0.75370 0.60927 0.94516 1.00000
  Cs3 Cs 0.75370 0.89073 0.44516 1.00000
  Cs4 Cs 0.24630 0.10927 0.55484 1.00000
  Cs5 Cs 0.24311 0.68744 0.21427 1.00000
  Cs6 Cs 0.75689 0.31256 0.78573 1.00000
  Cs7 Cs 0.75689 0.18744 0.28573 1.00000
  Cs8 Cs 0.24311 0.81256 0.71427 1.00000
  Cs9 Cs 0.23298 0.45929 0.36276 1.00000
  Cs10 Cs 0.76702 0.54071 0.63724 1.00000
  Cs11 Cs 0.76702 0.95929 0.13724 1.00000
  Cs12 Cs 0.23298 0.04071 0.86276 1.00000
  H1 H 0.44461 0.16708 0.04991 1.00000
  H2 H 0.55540 0.83292 0.95010 1.00000
  H3 H 0.55540 0.66708 0.45009 1.00000
  H4 H 0.44460 0.33292 0.54991 1.00000
  Se1 Se 0.26612 0.68332 0.48283 1.00000
  Se2 Se 0.73388 0.31669 0.51717 1.00000
  Se3 Se 0.73388 0.18331 0.01717 1.00000
  Se4 Se 0.26612 0.81669 0.98283 1.00000
  Se5 Se 0.25875 0.01746 0.31295 1.00000
  Se6 Se 0.74125 0.98254 0.68705 1.00000
  Se7 Se 0.74125 0.51746 0.18705 1.00000
  Se8 Se 0.25875 0.48254 0.81295 1.00000
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