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MgVB3

Alexandria ALEX

Alex-ID: agm002199868 · Space group: Cmcm (#63)

Basic Information

Formula
MgVB3
Alex-ID
agm002199868
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
94.03
ų
Cell a
3.0191
Å
Cell b
3.1444
Å
Cell c
10.0286
Å
α angle
99.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVB3
Mg
2.00 · 20.0%
B
6.00 · 60.0%
V
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-0.4013
eV/atom
Corrected total energy
-65.5045
eV
Raw total energy
-65.5045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
1.8693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_312_spg63

Decomposition

VB2 Mg MgB2

Computed at

2018-07-09 07:00:27

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: agm002199868).

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 agm002199868
data_agm002199868
_cell_length_a     3.01910
_cell_length_b     3.14442
_cell_length_c     10.02857
_cell_angle_alpha  99.00948
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.02981
_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 0.25000 0.80125 0.60261 1.00000
  Mg2 Mg 0.75000 0.19875 0.39739 1.00000
  B1 B 0.25000 0.39047 0.78105 1.00000
  B2 B 0.75000 0.60953 0.21895 1.00000
  B3 B 0.25000 0.47812 0.95671 1.00000
  B4 B 0.75000 0.52188 0.04329 1.00000
  B5 B 0.75000 0.34980 0.70007 1.00000
  B6 B 0.25000 0.65020 0.29993 1.00000
  V1 V 0.25000 0.06249 0.12535 1.00000
  V2 V 0.75000 0.93751 0.87465 1.00000
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