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Cs2H6F

Alexandria ALEX

Alex-ID: agm097967073 · Space group: P1 (#1)

Basic Information

Formula
Cs2H6F
Alex-ID
agm097967073
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.71
ų
Cell a
4.1682
Å
Cell b
4.9917
Å
Cell c
8.7707
Å
α angle
96.78
°
β angle
89.74
°
γ angle
94.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2H6F
Cs
2.00 · 22.2%
H
6.00 · 66.7%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-27.1642
eV
Raw total energy
-27.1642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
1.6455
Total magnetisation
0.1297
μB

Additional Information

Prototype ID

AB2C6_6326_spg1

Decomposition

CsH6F CsH CsF

Computed at

2025-04-08 12:58:07

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: agm097967073).

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 agm097967073
data_agm097967073
_cell_length_a     4.16816
_cell_length_b     4.99168
_cell_length_c     8.77072
_cell_angle_alpha  96.77956
_cell_angle_beta   89.74242
_cell_angle_gamma  94.23010
_cell_volume       180.71333
_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 0.99243 0.00189 0.11012 1.00000
  Cs2 Cs 0.99581 0.09903 0.59778 1.00000
  H1 H 0.50645 0.52950 0.89033 1.00000
  H2 H 0.08402 0.57085 0.36112 1.00000
  H3 H 0.49311 0.04398 0.35637 1.00000
  H4 H 0.91136 0.63619 0.79038 1.00000
  H5 H 0.90366 0.53380 0.36123 1.00000
  H6 H 0.11325 0.64169 0.79086 1.00000
  F1 F 0.49992 0.44307 0.99181 1.00000
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