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Cs6H2ClF3

Alexandria ALEX

Alex-ID: agm004599415 · Space group: C2/m (#12)

Basic Information

Formula
Cs6H2ClF3
Alex-ID
agm004599415
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.24
ų
Cell a
4.4985
Å
Cell b
9.0937
Å
Cell c
10.1290
Å
α angle
103.51
°
β angle
102.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6H2ClF3
Cs
6.00 · 50.0%
H
2.00 · 16.7%
Cl
1.00 · 8.3%
F
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.8731
eV/atom
Corrected total energy
-39.6107
eV
Raw total energy
-39.6107
eV

Electronic Structure

Indirect band gap
3.3107
eV
Direct band gap
3.3877
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CsH CsF CsCl

Computed at

2022-06-27 12:05:21.020859

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: agm004599415).

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 agm004599415
data_agm004599415
_cell_length_a     4.49850
_cell_length_b     9.09373
_cell_length_c     10.12902
_cell_angle_alpha  103.51486
_cell_angle_beta   102.83005
_cell_angle_gamma  90.00000
_cell_volume       392.23756
_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 0.32402 0.91799 0.64804 1.00000
  Cs2 Cs 0.66526 0.58849 0.33053 1.00000
  Cs3 Cs 0.67598 0.08201 0.35196 1.00000
  Cs4 Cs 0.99571 0.27528 0.99141 1.00000
  Cs5 Cs 0.00429 0.72472 0.00859 1.00000
  Cs6 Cs 0.33474 0.41151 0.66947 1.00000
  H1 H 0.83121 0.66387 0.66242 1.00000
  H2 H 0.16879 0.33613 0.33758 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.83278 0.17212 0.66557 1.00000
  F3 F 0.16722 0.82788 0.33443 1.00000
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