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CaMnVO6

Alexandria ALEX

Alex-ID: agm005102210 · Space group: P4_2nm (#102)

Basic Information

Formula
CaMnVO6
Alex-ID
agm005102210
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
208.48
ų
Cell a
4.7553
Å
Cell b
4.7553
Å
Cell c
9.2196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnVO6
Ca
2.00 · 11.1%
Mn
2.00 · 11.1%
V
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2529
eV/atom
Formation energy
-2.1541
eV/atom
Corrected total energy
-138.8520
eV
Raw total energy
-123.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
7.9912
Total magnetisation
3.9845
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Ca2V2O7 Ca2V2O9 MnO2

Computed at

2022-08-09 07:26:14.913367

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: agm005102210).

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 agm005102210
data_agm005102210
_cell_length_a     4.75528
_cell_length_b     4.75528
_cell_length_c     9.21965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.48063
_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
  Ca1 Ca 0.50000 0.50000 0.50245 1.00000
  Ca2 Ca 0.00000 0.00000 0.00245 1.00000
  Mn1 Mn 0.50000 0.50000 0.83629 1.00000
  Mn2 Mn 0.00000 0.00000 0.33629 1.00000
  V1 V 0.50000 0.50000 0.16531 1.00000
  V2 V 0.00000 0.00000 0.66531 1.00000
  O1 O 0.16971 0.83029 0.50134 1.00000
  O2 O 0.83029 0.16971 0.50134 1.00000
  O3 O 0.33029 0.33029 0.00134 1.00000
  O4 O 0.66971 0.66971 0.00134 1.00000
  O5 O 0.22259 0.77741 0.19418 1.00000
  O6 O 0.77741 0.22259 0.19418 1.00000
  O7 O 0.27741 0.27741 0.69418 1.00000
  O8 O 0.72259 0.72259 0.69418 1.00000
  O9 O 0.78322 0.21678 0.80245 1.00000
  O10 O 0.21678 0.78322 0.80245 1.00000
  O11 O 0.71678 0.71678 0.30245 1.00000
  O12 O 0.28322 0.28322 0.30245 1.00000
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