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HEAS Data Platform · Materials Science Database

MnVBiO5

Alexandria ALEX

Alex-ID: agm003220163 · Space group: P-1 (#2)

Basic Information

Formula
MnVBiO5
Alex-ID
agm003220163
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.12
ų
Cell a
5.4741
Å
Cell b
7.0473
Å
Cell c
7.1272
Å
α angle
110.07
°
β angle
107.09
°
γ angle
97.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVBiO5
Mn
2.00 · 12.5%
V
2.00 · 12.5%
Bi
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1503
eV/atom
Corrected total energy
-128.3256
eV
Raw total energy
-114.5770
eV

Electronic Structure

Indirect band gap
2.1329
eV
Direct band gap
2.2054
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD5_77_spg2

Decomposition

MnVBiO5

Computed at

2021-12-06 16:27:49.014590

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: agm003220163).

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 agm003220163
data_agm003220163
_cell_length_a     5.47407
_cell_length_b     7.04733
_cell_length_c     7.12717
_cell_angle_alpha  110.06647
_cell_angle_beta   107.08735
_cell_angle_gamma  97.02047
_cell_volume       239.11938
_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
  Mn1 Mn 0.32919 0.37087 0.22906 1.00000
  Mn2 Mn 0.67081 0.62913 0.77094 1.00000
  V1 V 0.66133 0.18102 0.88661 1.00000
  V2 V 0.33867 0.81898 0.11339 1.00000
  Bi1 Bi 0.10715 0.75787 0.54079 1.00000
  Bi2 Bi 0.89285 0.24213 0.45921 1.00000
  O1 O 0.22454 0.66262 0.23305 1.00000
  O2 O 0.77546 0.33738 0.76695 1.00000
  O3 O 0.43289 0.08644 0.28643 1.00000
  O4 O 0.56711 0.91356 0.71357 1.00000
  O5 O 0.61165 0.75349 0.06788 1.00000
  O6 O 0.38835 0.24651 0.93212 1.00000
  O7 O 0.73663 0.50413 0.45123 1.00000
  O8 O 0.26337 0.49587 0.54877 1.00000
  O9 O 0.91136 0.21882 0.12809 1.00000
  O10 O 0.08864 0.78118 0.87191 1.00000
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