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MnV5O12

Alexandria ALEX

Alex-ID: agm005525916 · Space group: C2 (#5)

Basic Information

Formula
MnV5O12
Alex-ID
agm005525916
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
263.04
ų
Cell a
6.9066
Å
Cell b
6.9066
Å
Cell c
5.9203
Å
α angle
74.88
°
β angle
74.88
°
γ angle
84.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV5O12
Mn
1.00 · 5.6%
O
12.00 · 66.7%
V
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-2.3472
eV/atom
Corrected total energy
-156.5104
eV
Raw total energy
-137.9921
eV

Electronic Structure

Indirect band gap
0.4961
eV
Direct band gap
0.6211
eV
DOS at Fermi level
-0.3509
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB5C12_3_spg5

Decomposition

VO2 MnV2O6

Computed at

2023-08-11 03:29:00

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: agm005525916).

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 agm005525916
data_agm005525916
_cell_length_a     6.90655
_cell_length_b     6.90655
_cell_length_c     5.92035
_cell_angle_alpha  74.88153
_cell_angle_beta   74.88153
_cell_angle_gamma  84.29955
_cell_volume       263.04412
_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 0.09026 0.90974 0.00000 1.00000
  O1 O 0.95715 0.80549 0.40041 1.00000
  O2 O 0.89979 0.38148 0.52519 1.00000
  O3 O 0.81140 0.95540 0.87638 1.00000
  O4 O 0.63068 0.65581 0.30158 1.00000
  O5 O 0.61852 0.10021 0.47481 1.00000
  O6 O 0.64467 0.62653 0.80595 1.00000
  O7 O 0.34419 0.36932 0.69842 1.00000
  O8 O 0.39115 0.91257 0.01631 1.00000
  O9 O 0.37347 0.35533 0.19405 1.00000
  O10 O 0.19451 0.04285 0.59959 1.00000
  O11 O 0.08743 0.60885 0.98369 1.00000
  O12 O 0.04460 0.18860 0.12362 1.00000
  V1 V 0.91213 0.08787 0.50000 1.00000
  V2 V 0.78912 0.61265 0.50991 1.00000
  V3 V 0.61539 0.79180 0.00348 1.00000
  V4 V 0.38735 0.21088 0.49009 1.00000
  V5 V 0.20820 0.38461 0.99652 1.00000
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