Navigation

HEAS Data Platform · Materials Science Database

CsLiGeHBr

Alexandria ALEX

Alex-ID: agm002079110 · Space group: P1 (#1)

Basic Information

Formula
CsLiGeHBr
Alex-ID
agm002079110
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.25
ų
Cell a
5.1138
Å
Cell b
5.1589
Å
Cell c
7.1991
Å
α angle
75.30
°
β angle
75.62
°
γ angle
60.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiGeHBr
Cs
1.00 · 20.0%
Li
1.00 · 20.0%
Ge
1.00 · 20.0%
H
1.00 · 20.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4414
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-14.6205
eV
Raw total energy
-14.6205
eV

Electronic Structure

Indirect band gap
0.4812
eV
Direct band gap
0.5836
eV
DOS at Fermi level
-0.0165
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDE_1005_spg1

Decomposition

LiH CsBr Ge

Computed at

2021-11-09 07:40:30.483860

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: agm002079110).

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 agm002079110
data_agm002079110
_cell_length_a     5.11380
_cell_length_b     5.15893
_cell_length_c     7.19906
_cell_angle_alpha  75.29614
_cell_angle_beta   75.61710
_cell_angle_gamma  60.56029
_cell_volume       158.24995
_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 0.05711 0.49608 0.51725 1.00000
  Li1 Li 0.29729 0.82910 0.92787 1.00000
  Ge1 Ge 0.71931 0.03728 0.85827 1.00000
  H1 H 0.53921 0.40232 0.86282 1.00000
  Br1 Br 0.45911 0.90569 0.21126 1.00000
Get direct link