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MnV2O7

Alexandria ALEX

Alex-ID: agm005237720 · Space group: P-1 (#2)

Basic Information

Formula
MnV2O7
Alex-ID
agm005237720
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
308.56
ų
Cell a
5.9125
Å
Cell b
7.0364
Å
Cell c
7.7804
Å
α angle
80.66
°
β angle
84.53
°
γ angle
75.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV2O7
Mn
2.00 · 10.0%
V
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-2.0132
eV/atom
Corrected total energy
-164.4927
eV
Raw total energy
-144.5709
eV

Electronic Structure

Indirect band gap
0.4960
eV
Direct band gap
0.5055
eV
DOS at Fermi level
0.1847
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C7_191_spg2

Decomposition

Mn2V4O13 VO3 MnO2

Computed at

2023-05-08 16:14:06.548978

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: agm005237720).

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 agm005237720
data_agm005237720
_cell_length_a     5.91253
_cell_length_b     7.03638
_cell_length_c     7.78036
_cell_angle_alpha  80.66261
_cell_angle_beta   84.52601
_cell_angle_gamma  75.38923
_cell_volume       308.56398
_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 0.90714 0.66327 0.64611 1.00000
  Mn2 Mn 0.09286 0.33673 0.35389 1.00000
  V1 V 0.88674 0.15892 0.75860 1.00000
  V2 V 0.11326 0.84108 0.24140 1.00000
  V3 V 0.29791 0.32365 0.91204 1.00000
  V4 V 0.70209 0.67635 0.08796 1.00000
  O1 O 0.60111 0.20486 0.86525 1.00000
  O2 O 0.39889 0.79514 0.13475 1.00000
  O3 O 0.11339 0.15951 0.90131 1.00000
  O4 O 0.88661 0.84049 0.09869 1.00000
  O5 O 0.90503 0.34712 0.58788 1.00000
  O6 O 0.09497 0.65288 0.41212 1.00000
  O7 O 0.94678 0.94095 0.68664 1.00000
  O8 O 0.05322 0.05905 0.31336 1.00000
  O9 O 0.20249 0.52609 0.76403 1.00000
  O10 O 0.79751 0.47391 0.23597 1.00000
  O11 O 0.26050 0.38551 0.11638 1.00000
  O12 O 0.73950 0.61449 0.88362 1.00000
  O13 O 0.64592 0.76188 0.53949 1.00000
  O14 O 0.35408 0.23812 0.46051 1.00000
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