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CsAsH8

Alexandria ALEX

Alex-ID: agm078932268 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CsAsH8
Alex-ID
agm078932268
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
282.32
ų
Cell a
5.9172
Å
Cell b
4.8549
Å
Cell c
11.1484
Å
α angle
115.85
°
β angle
100.43
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAsH8
Cs
2.00 · 10.0%
As
2.00 · 10.0%
H
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1922
eV/atom
Corrected total energy
-66.6908
eV
Raw total energy
-66.6908
eV

Electronic Structure

Indirect band gap
1.9614
eV
Direct band gap
1.9614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_430_spg4

Decomposition

CsAsH8

Computed at

2025-05-28 22:39:40

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: agm078932268).

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 agm078932268
data_agm078932268
_cell_length_a     5.91724
_cell_length_b     4.85494
_cell_length_c     11.14838
_cell_angle_alpha  115.85104
_cell_angle_beta   100.42974
_cell_angle_gamma  90.00824
_cell_volume       282.32433
_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 0.33796 0.41211 0.03344 1.00000
  Cs2 Cs 0.91190 0.34502 0.46681 1.00000
  As1 As 0.84829 0.92071 0.02524 1.00000
  As2 As 0.40155 0.87067 0.47517 1.00000
  H1 H 0.00268 0.00260 0.16667 1.00000
  H2 H 0.64273 0.46054 0.69101 1.00000
  H3 H 0.83485 0.57626 0.99246 1.00000
  H4 H 0.06944 0.04772 0.68386 1.00000
  H5 H 0.41549 0.59035 0.50693 1.00000
  H6 H 0.60883 0.07821 0.80926 1.00000
  H7 H 0.24566 0.67112 0.33403 1.00000
  H8 H 0.18078 0.67906 0.81544 1.00000
  H9 H 0.80359 0.61996 0.24583 1.00000
  H10 H 0.73617 0.57120 0.74779 1.00000
  H11 H 0.52996 0.07946 0.20546 1.00000
  H12 H 0.97313 0.07434 0.72338 1.00000
  H13 H 0.71884 0.66670 0.29435 1.00000
  H14 H 0.51535 0.07586 0.75264 1.00000
  H15 H 0.44540 0.13107 0.25407 1.00000
  H16 H 0.27739 0.62703 0.77617 1.00000
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