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Mn2V2CoO8

Alexandria ALEX

Alex-ID: agm011544166 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Mn2V2CoO8
Alex-ID
agm011544166
Elements
4
Sites
26
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
315.62
ų
Cell a
6.7363
Å
Cell b
6.7363
Å
Cell c
8.5032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2V2CoO8
Mn
4.00 · 15.4%
V
4.00 · 15.4%
Co
2.00 · 7.7%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.1612
eV/atom
Corrected total energy
-222.9230
eV
Raw total energy
-194.4870
eV

Electronic Structure

Indirect band gap
1.7545
eV
Direct band gap
1.7662
eV
DOS at Fermi level
0.0000
Total magnetisation
26.0000
μB

Additional Information

Prototype ID

AB2C2D8_68_spg64

Decomposition

Mn2V2O7 CoO

Computed at

2024-09-23 07:37:56.373609

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: agm011544166).

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 agm011544166
data_agm011544166
_cell_length_a     6.73632
_cell_length_b     6.73632
_cell_length_c     8.50318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.11898
_cell_volume       315.61502
_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 0.88674 0.61326 0.75000 1.00000
  Mn2 Mn 0.61326 0.88674 0.25000 1.00000
  Mn3 Mn 0.11326 0.38674 0.25000 1.00000
  Mn4 Mn 0.38674 0.11326 0.75000 1.00000
  V1 V 0.38188 0.61812 0.62123 1.00000
  V2 V 0.61812 0.38188 0.37877 1.00000
  V3 V 0.11812 0.88188 0.12123 1.00000
  V4 V 0.88188 0.11812 0.87877 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  O1 O 0.84321 0.61528 0.49704 1.00000
  O2 O 0.61528 0.84321 0.50296 1.00000
  O3 O 0.11528 0.34321 0.99704 1.00000
  O4 O 0.34321 0.11528 0.00296 1.00000
  O5 O 0.15679 0.38472 0.50296 1.00000
  O6 O 0.38472 0.15679 0.49704 1.00000
  O7 O 0.88472 0.65679 0.00296 1.00000
  O8 O 0.65679 0.88472 0.99704 1.00000
  O9 O 0.25562 0.74438 0.72449 1.00000
  O10 O 0.74438 0.25562 0.27551 1.00000
  O11 O 0.24438 0.75562 0.22449 1.00000
  O12 O 0.75562 0.24438 0.77551 1.00000
  O13 O 0.99970 0.00030 0.74360 1.00000
  O14 O 0.00030 0.99970 0.25640 1.00000
  O15 O 0.50030 0.49970 0.24360 1.00000
  O16 O 0.49970 0.50030 0.75640 1.00000
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