Navigation

HEAS Data Platform · Materials Science Database

VFe2Cl5

Alexandria ALEX

Alex-ID: agm013130096 · Space group: C2/c (#15)

Basic Information

Formula
VFe2Cl5
Alex-ID
agm013130096
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.96
ų
Cell a
7.4115
Å
Cell b
7.4115
Å
Cell c
9.0194
Å
α angle
73.83
°
β angle
73.83
°
γ angle
50.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe2Cl5
V
2.00 · 12.5%
Fe
4.00 · 25.0%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2387
eV/atom
Formation energy
-1.0314
eV/atom
Corrected total energy
-81.1281
eV
Raw total energy
-81.1281
eV

Electronic Structure

Indirect band gap
0.0245
eV
Direct band gap
0.0245
eV
DOS at Fermi level
11.6083
Total magnetisation
19.7584
μB

Additional Information

Prototype ID

AB2C5_212_spg9

Decomposition

FeCl2 Fe VCl3

Computed at

2024-06-24 11:45:11.031704

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: agm013130096).

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 agm013130096
data_agm013130096
_cell_length_a     7.41150
_cell_length_b     7.41150
_cell_length_c     9.01942
_cell_angle_alpha  73.83082
_cell_angle_beta   73.83082
_cell_angle_gamma  50.94353
_cell_volume       365.96209
_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
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.07039 0.03624 0.85951 1.00000
  Fe2 Fe 0.92961 0.96376 0.14049 1.00000
  Fe3 Fe 0.03624 0.07039 0.35951 1.00000
  Fe4 Fe 0.96376 0.92961 0.64049 1.00000
  Cl1 Cl 0.31063 0.90773 0.53262 1.00000
  Cl2 Cl 0.46396 0.85283 0.86396 1.00000
  Cl3 Cl 0.68937 0.09227 0.46738 1.00000
  Cl4 Cl 0.90773 0.31063 0.03262 1.00000
  Cl5 Cl 0.85283 0.46396 0.36396 1.00000
  Cl6 Cl 0.09227 0.68937 0.96738 1.00000
  Cl7 Cl 0.14717 0.53604 0.63604 1.00000
  Cl8 Cl 0.53604 0.14717 0.13604 1.00000
  Cl9 Cl 0.30742 0.69258 0.25000 1.00000
  Cl10 Cl 0.69258 0.30742 0.75000 1.00000
Get direct link