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Mg2VIrO6

Alexandria ALEX

Alex-ID: agm005290341 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mg2VIrO6
Alex-ID
agm005290341
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
204.91
ų
Cell a
5.3031
Å
Cell b
5.1372
Å
Cell c
9.1010
Å
α angle
55.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2VIrO6
Mg
4.00 · 20.0%
V
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-2.2547
eV/atom
Corrected total energy
-146.9300
eV
Raw total energy
-135.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
9.7974
Total magnetisation
-0.0757
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

Mg3V2O8 MgO Ir IrO2

Computed at

2023-05-08 11:51:13.202841

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: agm005290341).

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 agm005290341
data_agm005290341
_cell_length_a     5.30307
_cell_length_b     5.13724
_cell_length_c     9.10099
_cell_angle_alpha  55.73616
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.91062
_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
  Mg1 Mg 0.05000 0.74642 0.25521 1.00000
  Mg2 Mg 0.55000 0.25358 0.24479 1.00000
  Mg3 Mg 0.45000 0.74642 0.75521 1.00000
  Mg4 Mg 0.95000 0.25358 0.74479 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.57629 0.37472 0.75202 1.00000
  O2 O 0.81508 0.10172 0.07331 1.00000
  O3 O 0.82360 0.74356 0.44159 1.00000
  O4 O 0.32360 0.25644 0.05841 1.00000
  O5 O 0.31508 0.89828 0.42669 1.00000
  O6 O 0.07629 0.62528 0.74798 1.00000
  O7 O 0.92371 0.37472 0.25202 1.00000
  O8 O 0.68492 0.10172 0.57331 1.00000
  O9 O 0.67640 0.74356 0.94159 1.00000
  O10 O 0.18492 0.89828 0.92669 1.00000
  O11 O 0.17640 0.25644 0.55841 1.00000
  O12 O 0.42371 0.62528 0.24798 1.00000
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