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MgZr2IrO6

Alexandria ALEX

Alex-ID: agm002365477 · Space group: P-1 (#2)

Basic Information

Formula
MgZr2IrO6
Alex-ID
agm002365477
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.72
ų
Cell a
5.3248
Å
Cell b
6.1149
Å
Cell c
6.5165
Å
α angle
52.12
°
β angle
55.05
°
γ angle
56.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr2IrO6
Mg
1.00 · 10.0%
Ir
1.00 · 10.0%
O
6.00 · 60.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3678
eV/atom
Formation energy
-2.7209
eV/atom
Corrected total energy
-84.5098
eV
Raw total energy
-80.2961
eV

Electronic Structure

Indirect band gap
0.3697
eV
Direct band gap
0.4464
eV
DOS at Fermi level
0.1492
Total magnetisation
1.0217
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

MgO ZrO2 Ir IrO2

Computed at

2019-02-16 13:01:09

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: agm002365477).

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 agm002365477
data_agm002365477
_cell_length_a     5.32477
_cell_length_b     6.11491
_cell_length_c     6.51649
_cell_angle_alpha  52.11696
_cell_angle_beta   55.04922
_cell_angle_gamma  56.69451
_cell_volume       130.72140
_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 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.35993 0.78536 0.15641 1.00000
  O2 O 0.74755 0.12806 0.42402 1.00000
  O3 O 0.05783 0.39893 0.82423 1.00000
  O4 O 0.64007 0.21464 0.84359 1.00000
  O5 O 0.94217 0.60107 0.17577 1.00000
  O6 O 0.25245 0.87194 0.57598 1.00000
  Zr1 Zr 0.78442 0.81129 0.80595 1.00000
  Zr2 Zr 0.21558 0.18871 0.19405 1.00000
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