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MnV8Co3O16

Alexandria ALEX

Alex-ID: agm021014028 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
MnV8Co3O16
Alex-ID
agm021014028
Elements
4
Sites
28
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
319.58
ų
Cell a
6.1130
Å
Cell b
6.1130
Å
Cell c
8.5520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV8Co3O16
Mn
1.00 · 3.6%
V
8.00 · 28.6%
Co
3.00 · 10.7%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-2.2381
eV/atom
Corrected total energy
-245.4865
eV
Raw total energy
-213.4910
eV

Electronic Structure

Indirect band gap
1.0283
eV
Direct band gap
1.1994
eV
DOS at Fermi level
-0.0091
Total magnetisation
30.0000
μB

Additional Information

Prototype ID

AB3C8D16_3_spg115

Decomposition

V2CoO4 MnV2O4

Computed at

2024-12-28 14:18:49

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: agm021014028).

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 agm021014028
data_agm021014028
_cell_length_a     6.11298
_cell_length_b     6.11298
_cell_length_c     8.55203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.57711
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.24862 0.00000 0.37115 1.00000
  V2 V 0.75219 0.50000 0.87707 1.00000
  V3 V 0.75138 0.00000 0.37115 1.00000
  V4 V 0.24781 0.50000 0.87707 1.00000
  V5 V 0.50000 0.24781 0.12293 1.00000
  V6 V 0.00000 0.75138 0.62885 1.00000
  V7 V 0.50000 0.75219 0.12293 1.00000
  V8 V 0.00000 0.24862 0.62885 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.75182 1.00000
  Co3 Co 0.00000 0.50000 0.24818 1.00000
  O1 O 0.72898 0.00000 0.13132 1.00000
  O2 O 0.22355 0.50000 0.63968 1.00000
  O3 O 0.27102 0.00000 0.13132 1.00000
  O4 O 0.77645 0.50000 0.63968 1.00000
  O5 O 0.50000 0.77645 0.36032 1.00000
  O6 O 0.00000 0.27102 0.86868 1.00000
  O7 O 0.50000 0.22355 0.36032 1.00000
  O8 O 0.00000 0.72898 0.86868 1.00000
  O9 O 0.27073 0.50000 0.11465 1.00000
  O10 O 0.77181 0.00000 0.61605 1.00000
  O11 O 0.72927 0.50000 0.11465 1.00000
  O12 O 0.22819 0.00000 0.61605 1.00000
  O13 O 0.50000 0.72927 0.88535 1.00000
  O14 O 0.00000 0.22819 0.38395 1.00000
  O15 O 0.50000 0.27073 0.88535 1.00000
  O16 O 0.00000 0.77181 0.38395 1.00000
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