Navigation

HEAS Data Platform · Materials Science Database

CsAs4H7

Alexandria ALEX

Alex-ID: agm007338006 · Space group: P1 (#1)

Basic Information

Formula
CsAs4H7
Alex-ID
agm007338006
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
230.09
ų
Cell a
6.3681
Å
Cell b
6.4307
Å
Cell c
7.1630
Å
α angle
94.90
°
β angle
112.35
°
γ angle
116.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAs4H7
Cs
1.00 · 8.3%
As
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.0784
eV/atom
Corrected total energy
-43.0732
eV
Raw total energy
-43.0732
eV

Electronic Structure

Indirect band gap
1.4313
eV
Direct band gap
1.5347
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_180_spg1

Decomposition

AsH Cs3As11 CsAsH8

Computed at

2024-02-09 03:09:29

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: agm007338006).

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 agm007338006
data_agm007338006
_cell_length_a     6.36815
_cell_length_b     6.43074
_cell_length_c     7.16299
_cell_angle_alpha  94.90314
_cell_angle_beta   112.35050
_cell_angle_gamma  116.81339
_cell_volume       230.09490
_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 0.96362 0.90341 0.97952 1.00000
  As1 As 0.78130 0.63651 0.39466 1.00000
  As2 As 0.19626 0.27780 0.52746 1.00000
  As3 As 0.51267 0.17074 0.75485 1.00000
  As4 As 0.36396 0.61029 0.17097 1.00000
  H1 H 0.62781 0.36588 0.96731 1.00000
  H2 H 0.37093 0.79013 0.33492 1.00000
  H3 H 0.46578 0.81608 0.06958 1.00000
  H4 H 0.72409 0.35074 0.69862 1.00000
  H5 H 0.64293 0.35549 0.29936 1.00000
  H6 H 0.01366 0.18002 0.63210 1.00000
  H7 H 0.33700 0.54292 0.67065 1.00000
Get direct link