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V2Cl3F

Alexandria ALEX

Alex-ID: agm005688314 · Space group: C2/m (#12)

Basic Information

Formula
V2Cl3F
Alex-ID
agm005688314
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.26
ų
Cell a
3.6074
Å
Cell b
8.7043
Å
Cell c
9.9675
Å
α angle
93.99
°
β angle
79.57
°
γ angle
78.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cl3F
V
4.00 · 33.3%
Cl
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9675
eV/atom
Corrected total energy
-70.4482
eV
Raw total energy
-63.7202
eV

Electronic Structure

Indirect band gap
2.9670
eV
Direct band gap
2.9670
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

V2Cl3F

Computed at

2023-08-17 21:55:22.874260

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: agm005688314).

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 agm005688314
data_agm005688314
_cell_length_a     3.60739
_cell_length_b     8.70429
_cell_length_c     9.96754
_cell_angle_alpha  93.99243
_cell_angle_beta   79.57450
_cell_angle_gamma  78.04057
_cell_volume       299.25810
_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 0.88201 0.34712 0.88886 1.00000
  V2 V 0.11799 0.65288 0.11114 1.00000
  V3 V 0.62472 0.10452 0.64604 1.00000
  V4 V 0.37528 0.89548 0.35396 1.00000
  Cl1 Cl 0.06734 0.05095 0.81437 1.00000
  Cl2 Cl 0.93266 0.94905 0.18563 1.00000
  Cl3 Cl 0.71292 0.64574 0.92841 1.00000
  Cl4 Cl 0.28708 0.35426 0.07159 1.00000
  Cl5 Cl 0.82741 0.82732 0.51787 1.00000
  Cl6 Cl 0.17259 0.17268 0.48213 1.00000
  F1 F 0.45419 0.33219 0.75943 1.00000
  F2 F 0.54581 0.66781 0.24057 1.00000
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