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Mg(VCl3)2

Alexandria ALEX

Alex-ID: agm005758322 · Space group: C2/m (#12)

Basic Information

Formula
Mg(VCl3)2
Alex-ID
agm005758322
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.13
ų
Cell a
3.6534
Å
Cell b
7.0935
Å
Cell c
9.4968
Å
α angle
110.83
°
β angle
90.00
°
γ angle
104.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(VCl3)2
Mg
1.00 · 11.1%
V
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.7715
eV/atom
Corrected total energy
-43.2983
eV
Raw total energy
-43.2983
eV

Electronic Structure

Indirect band gap
1.2718
eV
Direct band gap
1.3102
eV
DOS at Fermi level
-0.0027
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

Mg5VCl12 V7Cl16 V

Computed at

2023-07-08 16:13:56.874346

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: agm005758322).

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 agm005758322
data_agm005758322
_cell_length_a     3.65336
_cell_length_b     7.09347
_cell_length_c     9.49676
_cell_angle_alpha  110.82557
_cell_angle_beta   90.00002
_cell_angle_gamma  104.92269
_cell_volume       221.12644
_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
  Mg1 Mg 0.99999 0.00000 0.50000 1.00000
  V1 V 0.66545 0.33093 0.83241 1.00000
  V2 V 0.33453 0.66909 0.16759 1.00000
  Cl1 Cl 0.29843 0.59689 0.89067 1.00000
  Cl2 Cl 0.70155 0.40313 0.10933 1.00000
  Cl3 Cl 0.96697 0.93397 0.22062 1.00000
  Cl4 Cl 0.63572 0.27146 0.55738 1.00000
  Cl5 Cl 0.03301 0.06605 0.77939 1.00000
  Cl6 Cl 0.36427 0.72855 0.44262 1.00000
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