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CsAsF5

Alexandria ALEX

Alex-ID: agm005754088 · Space group: P-1 (#2)

Basic Information

Formula
CsAsF5
Alex-ID
agm005754088
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
289.07
ų
Cell a
6.1345
Å
Cell b
6.1373
Å
Cell c
9.0685
Å
α angle
68.84
°
β angle
68.62
°
γ angle
71.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAsF5
Cs
2.00 · 14.3%
As
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-2.6615
eV/atom
Corrected total energy
-62.4791
eV
Raw total energy
-62.4791
eV

Electronic Structure

Indirect band gap
1.9346
eV
Direct band gap
1.9448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_923_spg2

Decomposition

CsAsF6 CsAsF4

Computed at

2023-07-14 03:46:21.650581

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: agm005754088).

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 agm005754088
data_agm005754088
_cell_length_a     6.13453
_cell_length_b     6.13731
_cell_length_c     9.06855
_cell_angle_alpha  68.84289
_cell_angle_beta   68.61637
_cell_angle_gamma  71.05416
_cell_volume       289.07170
_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 0.45915 0.45689 0.79649 1.00000
  Cs2 Cs 0.54085 0.54311 0.20351 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  F1 F 0.34671 0.95204 0.90492 1.00000
  F2 F 0.74292 0.24183 0.50110 1.00000
  F3 F 0.18319 0.20264 0.44498 1.00000
  F4 F 0.95738 0.96205 0.71336 1.00000
  F5 F 0.95344 0.34586 0.90564 1.00000
  F6 F 0.04656 0.65414 0.09436 1.00000
  F7 F 0.04262 0.03795 0.28664 1.00000
  F8 F 0.81681 0.79736 0.55502 1.00000
  F9 F 0.25708 0.75817 0.49890 1.00000
  F10 F 0.65329 0.04796 0.09508 1.00000
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