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Cs6AsF2

Alexandria ALEX

Alex-ID: agm097357937 · Space group: P2 (#3)

Basic Information

Formula
Cs6AsF2
Alex-ID
agm097357937
Elements
3
Sites
9
Space group
P2 (#3)
Crystal system
monoclinic
Volume
746.96
ų
Cell a
7.2675
Å
Cell b
7.2713
Å
Cell c
14.1972
Å
α angle
90.04
°
β angle
95.36
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6AsF2
Cs
6.00 · 66.7%
As
1.00 · 11.1%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-1.2666
eV/atom
Corrected total energy
-24.0287
eV
Raw total energy
-24.0287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6240_spg8

Decomposition

Cs6As Cs3As CsF

Computed at

2025-04-06 23:26:53

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: agm097357937).

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 agm097357937
data_agm097357937
_cell_length_a     7.26751
_cell_length_b     7.27133
_cell_length_c     14.19723
_cell_angle_alpha  90.03511
_cell_angle_beta   95.36278
_cell_angle_gamma  90.02148
_cell_volume       746.96079
_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 0.46327 0.43484 0.99996 1.00000
  Cs2 Cs 0.53826 0.43655 0.49981 1.00000
  Cs3 Cs 0.00073 0.41149 0.25007 1.00000
  Cs4 Cs 0.99988 0.40351 0.75017 1.00000
  Cs5 Cs 0.50055 0.92025 0.24981 1.00000
  Cs6 Cs 0.49914 0.99838 0.74971 1.00000
  As1 As 0.50068 0.41666 0.24978 1.00000
  F1 F 0.29925 0.23793 0.84520 1.00000
  F2 F 0.69823 0.24040 0.65549 1.00000
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