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Cs2AsF

Alexandria ALEX

Alex-ID: agm005496475 · Space group: I-42d (#122)

Basic Information

Formula
Cs2AsF
Alex-ID
agm005496475
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
349.67
ų
Cell a
7.7019
Å
Cell b
7.7019
Å
Cell c
7.7019
Å
α angle
112.05
°
β angle
112.05
°
γ angle
104.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AsF
Cs
4.00 · 50.0%
As
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4601
eV/atom
Formation energy
-1.2031
eV/atom
Corrected total energy
-25.1905
eV
Raw total energy
-25.1905
eV

Electronic Structure

Indirect band gap
0.0692
eV
Direct band gap
0.0807
eV
DOS at Fermi level
5.6157
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2_784_spg122

Decomposition

CsAs CsF

Computed at

2023-03-18 22:51:04.411296

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: agm005496475).

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 agm005496475
data_agm005496475
_cell_length_a     7.70187
_cell_length_b     7.70187
_cell_length_c     7.70187
_cell_angle_alpha  112.05306
_cell_angle_beta   112.05306
_cell_angle_gamma  104.42248
_cell_volume       349.67131
_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 0.37500 0.78948 0.91448 1.00000
  Cs2 Cs 0.87500 0.46052 0.08552 1.00000
  Cs3 Cs 0.21052 0.12500 0.58552 1.00000
  Cs4 Cs 0.53948 0.62500 0.41448 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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