Navigation

HEAS Data Platform · Materials Science Database

Cs2VF5

Alexandria ALEX

Alex-ID: agm017392604 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Cs2VF5
Alex-ID
agm017392604
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
634.02
ų
Cell a
6.1202
Å
Cell b
8.0323
Å
Cell c
12.8973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VF5
Cs
8.00 · 25.0%
V
4.00 · 12.5%
F
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-3.1908
eV/atom
Corrected total energy
-173.8440
eV
Raw total energy
-167.1160
eV

Electronic Structure

Indirect band gap
2.2350
eV
Direct band gap
2.2403
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C5_16_spg62

Decomposition

Cs2VF5

Computed at

2024-12-08 08:53:41

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: agm017392604).

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 agm017392604
data_agm017392604
_cell_length_a     6.12015
_cell_length_b     8.03230
_cell_length_c     12.89732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.01792
_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 0.25000 0.01322 0.27406 1.00000
  Cs2 Cs 0.75000 0.98678 0.72594 1.00000
  Cs3 Cs 0.75000 0.48678 0.77406 1.00000
  Cs4 Cs 0.25000 0.51322 0.22594 1.00000
  Cs5 Cs 0.25000 0.35090 0.58221 1.00000
  Cs6 Cs 0.75000 0.64910 0.41779 1.00000
  Cs7 Cs 0.75000 0.14910 0.08221 1.00000
  Cs8 Cs 0.25000 0.85090 0.91779 1.00000
  V1 V 0.25000 0.34770 0.94018 1.00000
  V2 V 0.75000 0.65230 0.05982 1.00000
  V3 V 0.75000 0.15230 0.44018 1.00000
  V4 V 0.25000 0.84770 0.55982 1.00000
  F1 F 0.25000 0.23078 0.07440 1.00000
  F2 F 0.75000 0.76922 0.92560 1.00000
  F3 F 0.75000 0.26922 0.57440 1.00000
  F4 F 0.25000 0.73078 0.42560 1.00000
  F5 F 0.47842 0.20192 0.88545 1.00000
  F6 F 0.52158 0.79808 0.11455 1.00000
  F7 F 0.52158 0.29808 0.38545 1.00000
  F8 F 0.97842 0.79808 0.11455 1.00000
  F9 F 0.47842 0.70192 0.61455 1.00000
  F10 F 0.02158 0.20192 0.88545 1.00000
  F11 F 0.02158 0.70192 0.61455 1.00000
  F12 F 0.97842 0.29808 0.38545 1.00000
  F13 F 0.50000 0.50000 0.00000 1.00000
  F14 F 0.50000 0.00000 0.50000 1.00000
  F15 F 0.00000 0.50000 0.00000 1.00000
  F16 F 0.00000 0.00000 0.50000 1.00000
  F17 F 0.25000 0.49039 0.81954 1.00000
  F18 F 0.75000 0.50961 0.18046 1.00000
  F19 F 0.75000 0.00961 0.31954 1.00000
  F20 F 0.25000 0.99039 0.68046 1.00000
Get direct link