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BaMg2VCl8

Alexandria ALEX

Alex-ID: agm004915693 · Space group: P2/m (#10)

Basic Information

Formula
BaMg2VCl8
Alex-ID
agm004915693
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
308.53
ų
Cell a
6.2953
Å
Cell b
6.1071
Å
Cell c
8.0296
Å
α angle
89.99
°
β angle
89.99
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg2VCl8
Ba
1.00 · 8.3%
Mg
2.00 · 16.7%
V
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-2.1239
eV/atom
Corrected total energy
-49.7487
eV
Raw total energy
-49.7487
eV

Electronic Structure

Indirect band gap
1.0292
eV
Direct band gap
1.0539
eV
DOS at Fermi level
-0.0406
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Mg5VCl12 V7Cl16 BaCl2 V

Computed at

2023-01-01 22:22:43.634107

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: agm004915693).

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 agm004915693
data_agm004915693
_cell_length_a     6.29532
_cell_length_b     6.10713
_cell_length_c     8.02956
_cell_angle_alpha  89.98905
_cell_angle_beta   89.99126
_cell_angle_gamma  88.07767
_cell_volume       308.53326
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.50002 0.50000 0.76623 1.00000
  Mg2 Mg 0.49998 0.50000 0.23377 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17826 0.75204 0.20841 1.00000
  Cl2 Cl 0.67476 0.73500 0.99998 1.00000
  Cl3 Cl 0.82159 0.24781 0.20838 1.00000
  Cl4 Cl 0.82174 0.24796 0.79159 1.00000
  Cl5 Cl 0.32524 0.26500 0.00002 1.00000
  Cl6 Cl 0.17841 0.75219 0.79162 1.00000
  Cl7 Cl 0.62609 0.70903 0.49994 1.00000
  Cl8 Cl 0.37391 0.29097 0.50006 1.00000
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