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MnVO4

Alexandria ALEX

Alex-ID: agm002173993 · Space group: Cc (#9)

Basic Information

Formula
MnVO4
Alex-ID
agm002173993
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
133.73
ų
Cell a
5.5895
Å
Cell b
5.5895
Å
Cell c
5.6388
Å
α angle
105.47
°
β angle
105.47
°
γ angle
117.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVO4
Mn
2.00 · 16.7%
O
8.00 · 66.7%
V
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-2.1493
eV/atom
Corrected total energy
-102.0330
eV
Raw total energy
-89.6890
eV

Electronic Structure

Indirect band gap
0.8773
eV
Direct band gap
0.8773
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

Mn2V4O13 Mn2O3

Computed at

2018-06-16 00:17:55

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: agm002173993).

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 agm002173993
data_agm002173993
_cell_length_a     5.58955
_cell_length_b     5.58955
_cell_length_c     5.63881
_cell_angle_alpha  105.46503
_cell_angle_beta   105.46503
_cell_angle_gamma  117.66634
_cell_volume       133.72650
_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 0.25566 0.74518 0.49445 1.00000
  Mn2 Mn 0.49518 0.50566 0.99445 1.00000
  O1 O 0.40670 0.23122 0.16177 1.00000
  O2 O 0.94627 0.75873 0.17996 1.00000
  O3 O 0.99330 0.29066 0.30233 1.00000
  O4 O 0.51231 0.83358 0.31401 1.00000
  O5 O 0.98122 0.65670 0.66177 1.00000
  O6 O 0.50873 0.19627 0.67996 1.00000
  O7 O 0.04066 0.24330 0.80233 1.00000
  O8 O 0.58358 0.76231 0.81401 1.00000
  V1 V 0.77359 0.25280 0.54748 1.00000
  V2 V 0.00280 0.02359 0.04748 1.00000
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