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CsGeH6Au

Alexandria ALEX

Alex-ID: agm007666254 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsGeH6Au
Alex-ID
agm007666254
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.48
ų
Cell a
4.9811
Å
Cell b
5.2238
Å
Cell c
7.5138
Å
α angle
105.58
°
β angle
113.67
°
γ angle
83.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsGeH6Au
Cs
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-29.3429
eV
Raw total energy
-29.3429
eV

Electronic Structure

Indirect band gap
3.2657
eV
Direct band gap
3.3391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_670_spg1

Decomposition

CsH6Au Ge

Computed at

2024-02-08 03:15:34

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: agm007666254).

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 agm007666254
data_agm007666254
_cell_length_a     4.98107
_cell_length_b     5.22380
_cell_length_c     7.51379
_cell_angle_alpha  105.57910
_cell_angle_beta   113.67038
_cell_angle_gamma  83.39602
_cell_volume       172.47695
_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 0.65396 0.68100 0.24988 1.00000
  Ge1 Ge 0.24606 0.21419 0.68962 1.00000
  H1 H 0.86284 0.82741 0.92830 1.00000
  H2 H 0.45967 0.42574 0.71922 1.00000
  H3 H 0.32344 0.94163 0.57883 1.00000
  H4 H 0.23034 0.34358 0.28067 1.00000
  H5 H 0.93135 0.28761 0.56156 1.00000
  H6 H 0.24582 0.19189 0.89169 1.00000
  Au1 Au 0.04638 0.08715 0.10016 1.00000
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