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Cs3GeHF8

Alexandria ALEX

Alex-ID: agm006751998 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs3GeHF8
Alex-ID
agm006751998
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
545.49
ų
Cell a
9.0902
Å
Cell b
9.0902
Å
Cell c
7.2679
Å
α angle
88.60
°
β angle
88.60
°
γ angle
114.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3GeHF8
Cs
6.00 · 23.1%
Ge
2.00 · 7.7%
H
2.00 · 7.7%
F
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-2.9065
eV/atom
Corrected total energy
-119.1516
eV
Raw total energy
-119.1515
eV

Electronic Structure

Indirect band gap
5.9069
eV
Direct band gap
5.9321
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4106
μB

Additional Information

Prototype ID

ABC3D8_28_spg15

Decomposition

CsHF2 Cs2GeF6

Computed at

2024-11-07 17:55:51.366158

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: agm006751998).

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 agm006751998
data_agm006751998
_cell_length_a     9.09022
_cell_length_b     9.09022
_cell_length_c     7.26793
_cell_angle_alpha  88.59973
_cell_angle_beta   88.59973
_cell_angle_gamma  114.60153
_cell_volume       545.48982
_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 0.65398 0.34602 0.25000 1.00000
  Cs2 Cs 0.34602 0.65398 0.75000 1.00000
  Cs3 Cs 0.11351 0.31959 0.28482 1.00000
  Cs4 Cs 0.68041 0.88649 0.21518 1.00000
  Cs5 Cs 0.88649 0.68041 0.71518 1.00000
  Cs6 Cs 0.31959 0.11351 0.78482 1.00000
  Ge1 Ge 0.81841 0.18159 0.75000 1.00000
  Ge2 Ge 0.18159 0.81841 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  F1 F 0.00193 0.36845 0.69621 1.00000
  F2 F 0.63155 0.99807 0.80379 1.00000
  F3 F 0.99807 0.63155 0.30379 1.00000
  F4 F 0.36845 0.00193 0.19621 1.00000
  F5 F 0.37620 0.39161 0.00834 1.00000
  F6 F 0.60839 0.62380 0.49166 1.00000
  F7 F 0.62380 0.60839 0.99166 1.00000
  F8 F 0.39161 0.37620 0.50834 1.00000
  F9 F 0.93800 0.06200 0.75000 1.00000
  F10 F 0.06200 0.93800 0.25000 1.00000
  F11 F 0.69777 0.30223 0.75000 1.00000
  F12 F 0.30223 0.69777 0.25000 1.00000
  F13 F 0.84776 0.21380 0.99927 1.00000
  F14 F 0.78620 0.15224 0.50073 1.00000
  F15 F 0.15224 0.78620 0.00073 1.00000
  F16 F 0.21380 0.84776 0.49927 1.00000
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