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Ca2MgVO6

Alexandria ALEX

Alex-ID: agm002299042 · Space group: Cm (#8)

Basic Information

Formula
Ca2MgVO6
Alex-ID
agm002299042
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
115.66
ų
Cell a
5.5313
Å
Cell b
5.4256
Å
Cell c
5.4152
Å
α angle
59.91
°
β angle
60.35
°
γ angle
60.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgVO6
Ca
2.00 · 20.0%
Mg
1.00 · 10.0%
O
6.00 · 60.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-2.7968
eV/atom
Corrected total energy
-72.4346
eV
Raw total energy
-66.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
4.9668
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ca3V2O8 CaO8 MgO CaO

Computed at

2018-10-16 13:40:13

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: agm002299042).

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 agm002299042
data_agm002299042
_cell_length_a     5.53135
_cell_length_b     5.42560
_cell_length_c     5.41518
_cell_angle_alpha  59.91077
_cell_angle_beta   60.34996
_cell_angle_gamma  60.61405
_cell_volume       115.66451
_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 0.76978 0.74375 0.74310 1.00000
  Ca2 Ca 0.23871 0.24948 0.26237 1.00000
  Mg1 Mg 0.49858 0.49977 0.50179 1.00000
  O1 O 0.31999 0.76421 0.15140 1.00000
  O2 O 0.80032 0.19796 0.28579 1.00000
  O3 O 0.18526 0.29444 0.71398 1.00000
  O4 O 0.67648 0.23613 0.85070 1.00000
  O5 O 0.79964 0.71648 0.28639 1.00000
  O6 O 0.18511 0.80564 0.71468 1.00000
  V1 V 0.02614 0.99213 0.98981 1.00000
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