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Cs3As2H5

Alexandria ALEX

Alex-ID: agm003344342 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs3As2H5
Alex-ID
agm003344342
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
520.63
ų
Cell a
7.4742
Å
Cell b
10.7170
Å
Cell c
10.7170
Å
α angle
40.80
°
β angle
69.59
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3As2H5
Cs
6.00 · 30.0%
As
4.00 · 20.0%
H
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
-0.1066
eV/atom
Corrected total energy
-58.2665
eV
Raw total energy
-58.2665
eV

Electronic Structure

Indirect band gap
0.7834
eV
Direct band gap
0.7839
eV
DOS at Fermi level
-0.1616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_111_spg72

Decomposition

CsAsH2 CsAsH8 Cs2AsH

Computed at

2022-01-30 17:37:29.657625

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: agm003344342).

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 agm003344342
data_agm003344342
_cell_length_a     7.47419
_cell_length_b     10.71696
_cell_length_c     10.71696
_cell_angle_alpha  40.79816
_cell_angle_beta   69.59168
_cell_angle_gamma  69.59167
_cell_volume       520.63488
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.00000 0.00000 1.00000
  Cs3 Cs 0.36806 0.54158 0.72230 1.00000
  Cs4 Cs 0.63194 0.45842 0.27770 1.00000
  Cs5 Cs 0.86806 0.72230 0.54158 1.00000
  Cs6 Cs 0.13194 0.27770 0.45842 1.00000
  As1 As 0.16949 0.76194 0.89908 1.00000
  As2 As 0.83051 0.23806 0.10092 1.00000
  As3 As 0.66949 0.89908 0.76194 1.00000
  As4 As 0.33051 0.10092 0.23806 1.00000
  H1 H 0.25000 0.50000 0.50000 1.00000
  H2 H 0.75000 0.50000 0.50000 1.00000
  H3 H 0.40846 0.84154 0.84154 1.00000
  H4 H 0.09154 0.15846 0.15846 1.00000
  H5 H 0.59154 0.15846 0.15846 1.00000
  H6 H 0.90846 0.84154 0.84154 1.00000
  H7 H 0.10278 0.70280 0.09163 1.00000
  H8 H 0.89722 0.29720 0.90837 1.00000
  H9 H 0.60278 0.09163 0.70280 1.00000
  H10 H 0.39722 0.90837 0.29720 1.00000
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