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Mn3V8CoO16

Alexandria ALEX

Alex-ID: agm021000005 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mn3V8CoO16
Alex-ID
agm021000005
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
324.83
ų
Cell a
10.6069
Å
Cell b
10.6069
Å
Cell c
10.6069
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V8CoO16
Mn
3.00 · 10.7%
V
8.00 · 28.6%
Co
1.00 · 3.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-2.3120
eV/atom
Corrected total energy
-251.6500
eV
Raw total energy
-220.0408
eV

Electronic Structure

Indirect band gap
0.0125
eV
Direct band gap
0.0501
eV
DOS at Fermi level
11.8113
Total magnetisation
34.0000
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

V2CoO4 MnV2O4

Computed at

2024-09-22 11:42:03.707702

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: agm021000005).

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 agm021000005
data_agm021000005
_cell_length_a     10.60687
_cell_length_b     10.60687
_cell_length_c     10.60687
_cell_angle_alpha  33.55991
_cell_angle_beta   33.55991
_cell_angle_gamma  33.55991
_cell_volume       324.83012
_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 0.81249 0.81249 0.81249 1.00000
  Mn2 Mn 0.18750 0.18750 0.18750 1.00000
  Mn3 Mn 0.68775 0.68775 0.68775 1.00000
  V1 V 0.00040 0.00040 0.00040 1.00000
  V2 V 0.49961 0.49961 0.49961 1.00000
  V3 V 0.25140 0.75007 0.75007 1.00000
  V4 V 0.74900 0.24974 0.24974 1.00000
  V5 V 0.75007 0.25140 0.75007 1.00000
  V6 V 0.24974 0.74900 0.24974 1.00000
  V7 V 0.75007 0.75007 0.25140 1.00000
  V8 V 0.24974 0.24974 0.74900 1.00000
  Co1 Co 0.31244 0.31244 0.31244 1.00000
  O1 O 0.88235 0.88235 0.88235 1.00000
  O2 O 0.37927 0.37927 0.37927 1.00000
  O3 O 0.65187 0.11021 0.11021 1.00000
  O4 O 0.15554 0.60565 0.60565 1.00000
  O5 O 0.11021 0.65187 0.11021 1.00000
  O6 O 0.60565 0.15554 0.60565 1.00000
  O7 O 0.11021 0.11021 0.65187 1.00000
  O8 O 0.60565 0.60565 0.15554 1.00000
  O9 O 0.61850 0.61850 0.61850 1.00000
  O10 O 0.11861 0.11861 0.11861 1.00000
  O11 O 0.84187 0.39424 0.39424 1.00000
  O12 O 0.34382 0.89387 0.89387 1.00000
  O13 O 0.39424 0.84187 0.39424 1.00000
  O14 O 0.89387 0.34382 0.89387 1.00000
  O15 O 0.39424 0.39424 0.84187 1.00000
  O16 O 0.89387 0.89387 0.34382 1.00000
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