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MnV8Co3O16

Alexandria ALEX

Alex-ID: agm021012686 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
MnV8Co3O16
Alex-ID
agm021012686
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
318.14
ų
Cell a
10.5304
Å
Cell b
10.5304
Å
Cell c
10.5304
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

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
0.0394
eV/atom
Formation energy
-2.2096
eV/atom
Corrected total energy
-244.6887
eV
Raw total energy
-212.6932
eV

Electronic Structure

Indirect band gap
0.0162
eV
Direct band gap
0.0432
eV
DOS at Fermi level
12.0936
Total magnetisation
30.0000
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

V2CoO4 MnV2O4

Computed at

2024-12-11 09:39:51

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: agm021012686).

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 agm021012686
data_agm021012686
_cell_length_a     10.53043
_cell_length_b     10.53043
_cell_length_c     10.53043
_cell_angle_alpha  33.57647
_cell_angle_beta   33.57647
_cell_angle_gamma  33.57647
_cell_volume       318.14355
_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 0.68746 0.68746 0.68746 1.00000
  V1 V 0.00035 0.00035 0.00035 1.00000
  V2 V 0.49963 0.49963 0.49963 1.00000
  V3 V 0.25014 0.25014 0.75133 1.00000
  V4 V 0.74976 0.74976 0.24874 1.00000
  V5 V 0.75133 0.25014 0.25014 1.00000
  V6 V 0.24874 0.74976 0.74976 1.00000
  V7 V 0.25014 0.75133 0.25014 1.00000
  V8 V 0.74976 0.24874 0.74976 1.00000
  Co1 Co 0.18767 0.18767 0.18767 1.00000
  Co2 Co 0.81217 0.81217 0.81217 1.00000
  Co3 Co 0.31255 0.31255 0.31255 1.00000
  O1 O 0.12077 0.12077 0.12077 1.00000
  O2 O 0.61768 0.61768 0.61768 1.00000
  O3 O 0.89436 0.89436 0.34402 1.00000
  O4 O 0.38974 0.38974 0.84842 1.00000
  O5 O 0.34402 0.89436 0.89436 1.00000
  O6 O 0.84842 0.38974 0.38974 1.00000
  O7 O 0.89436 0.34402 0.89436 1.00000
  O8 O 0.38974 0.84842 0.38974 1.00000
  O9 O 0.37997 0.37997 0.37997 1.00000
  O10 O 0.88020 0.88020 0.88020 1.00000
  O11 O 0.61024 0.61024 0.14880 1.00000
  O12 O 0.10969 0.10969 0.65162 1.00000
  O13 O 0.14880 0.61024 0.61024 1.00000
  O14 O 0.65162 0.10969 0.10969 1.00000
  O15 O 0.61024 0.14880 0.61024 1.00000
  O16 O 0.10969 0.65162 0.10969 1.00000
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