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Cs6H5F

Alexandria ALEX

Alex-ID: agm006120874 · Space group: C2/m (#12)

Basic Information

Formula
Cs6H5F
Alex-ID
agm006120874
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.82
ų
Cell a
7.7907
Å
Cell b
7.7907
Å
Cell c
7.7978
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6H5F
Cs
6.00 · 50.0%
H
5.00 · 41.7%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.6682
eV/atom
Corrected total energy
-30.7766
eV
Raw total energy
-30.7766
eV

Electronic Structure

Indirect band gap
2.6166
eV
Direct band gap
2.6166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

CsH CsF

Computed at

2023-07-11 09:10:43.275017

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: agm006120874).

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 agm006120874
data_agm006120874
_cell_length_a     7.79065
_cell_length_b     7.79065
_cell_length_c     7.79779
_cell_angle_alpha  99.60165
_cell_angle_beta   99.60164
_cell_angle_gamma  119.90813
_cell_volume       386.81916
_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 0.40764 0.08193 0.24722 1.00000
  Cs2 Cs 0.91807 0.59236 0.75278 1.00000
  Cs3 Cs 0.24395 0.24395 0.75739 1.00000
  Cs4 Cs 0.75605 0.75605 0.24261 1.00000
  Cs5 Cs 0.08193 0.40764 0.24722 1.00000
  Cs6 Cs 0.59236 0.91807 0.75278 1.00000
  H1 H 0.83294 0.16706 0.50000 1.00000
  H2 H 0.66641 0.33359 0.00000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  H4 H 0.33359 0.66641 1.00000 1.00000
  H5 H 0.16706 0.83294 0.50000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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