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Mg2VBi

Alexandria ALEX

Alex-ID: agm002851602 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Mg2VBi
Alex-ID
agm002851602
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
194.89
ų
Cell a
8.2892
Å
Cell b
8.2892
Å
Cell c
6.5116
Å
α angle
50.47
°
β angle
50.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2VBi
Mg
4.00 · 50.0%
Bi
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6478
eV/atom
Formation energy
0.5186
eV/atom
Corrected total energy
-28.2287
eV
Raw total energy
-28.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3200
Total magnetisation
5.2969
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mg V Mg3Bi2

Computed at

2020-07-03 07:06:03

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: agm002851602).

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 agm002851602
data_agm002851602
_cell_length_a     8.28920
_cell_length_b     8.28920
_cell_length_c     6.51156
_cell_angle_alpha  50.46870
_cell_angle_beta   50.46870
_cell_angle_gamma  90.00000
_cell_volume       194.88836
_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 0.61154 0.12500 0.25000 1.00000
  Mg2 Mg 0.13846 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.38846 0.75000 1.00000
  Mg4 Mg 0.87500 0.86154 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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