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Cs2KVF5

Alexandria ALEX

Alex-ID: agm005178166 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cs2KVF5
Alex-ID
agm005178166
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
189.10
ų
Cell a
4.2342
Å
Cell b
6.4467
Å
Cell c
7.9284
Å
α angle
113.99
°
β angle
105.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KVF5
Cs
2.00 · 22.2%
K
1.00 · 11.1%
V
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-2.9317
eV/atom
Corrected total energy
-45.4213
eV
Raw total energy
-43.7393
eV

Electronic Structure

Indirect band gap
1.4475
eV
Direct band gap
1.8017
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Cs2KVF6 CsF KF V

Computed at

2023-01-24 09:49:11.102510

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: agm005178166).

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 agm005178166
data_agm005178166
_cell_length_a     4.23425
_cell_length_b     6.44674
_cell_length_c     7.92845
_cell_angle_alpha  113.98877
_cell_angle_beta   105.48754
_cell_angle_gamma  90.00000
_cell_volume       189.09611
_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 0.21346 0.21346 0.42692 1.00000
  Cs2 Cs 0.78654 0.78654 0.57308 1.00000
  K1 K 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  F1 F 0.60854 0.87076 0.21708 1.00000
  F2 F 0.39146 0.12924 0.78292 1.00000
  F3 F 0.39146 0.65368 0.78292 1.00000
  F4 F 0.60854 0.34632 0.21708 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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