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MgV8O16

Alexandria ALEX

Alex-ID: agm005229616 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
MgV8O16
Alex-ID
agm005229616
Elements
3
Sites
25
Space group
Pm (#6)
Crystal system
monoclinic
Volume
321.03
ų
Cell a
10.4627
Å
Cell b
5.2045
Å
Cell c
5.9023
Å
α angle
87.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgV8O16
Mg
1.00 · 4.0%
V
8.00 · 32.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-2.4092
eV/atom
Corrected total energy
-214.1039
eV
Raw total energy
-189.4113
eV

Electronic Structure

Indirect band gap
0.6464
eV
Direct band gap
0.7098
eV
DOS at Fermi level
-0.2585
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB8C16_23_spg6

Decomposition

VO2 MgVO3 V3O5

Computed at

2023-05-10 11:19:31.984632

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: agm005229616).

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 agm005229616
data_agm005229616
_cell_length_a     10.46271
_cell_length_b     5.20454
_cell_length_c     5.90230
_cell_angle_alpha  87.25794
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.03389
_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 0.00000 0.84450 0.74495 1.00000
  V1 V 0.77240 0.51052 0.24386 1.00000
  V2 V 0.22760 0.51052 0.24386 1.00000
  V3 V 0.75104 0.48791 0.74826 1.00000
  V4 V 0.24896 0.48791 0.74826 1.00000
  V5 V 0.74873 0.00193 0.49818 1.00000
  V6 V 0.25064 0.99527 0.00462 1.00000
  V7 V 0.74936 0.99527 0.00462 1.00000
  V8 V 0.25127 0.00193 0.49818 1.00000
  O1 O 0.84907 0.15671 0.25810 1.00000
  O2 O 0.15093 0.15671 0.25810 1.00000
  O3 O 0.66240 0.83163 0.74073 1.00000
  O4 O 0.33760 0.83163 0.74073 1.00000
  O5 O 0.66423 0.81900 0.25866 1.00000
  O6 O 0.33577 0.81900 0.25866 1.00000
  O7 O 0.85515 0.15246 0.74773 1.00000
  O8 O 0.14485 0.15246 0.74773 1.00000
  O9 O 0.66926 0.34563 0.49046 1.00000
  O10 O 0.33168 0.35634 0.00027 1.00000
  O11 O 0.86293 0.66466 0.99214 1.00000
  O12 O 0.13980 0.67436 0.51972 1.00000
  O13 O 0.86020 0.67436 0.51972 1.00000
  O14 O 0.13707 0.66466 0.99214 1.00000
  O15 O 0.66832 0.35634 0.00027 1.00000
  O16 O 0.33074 0.34563 0.49046 1.00000
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