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GaMo2IrO8

Alexandria ALEX

Alex-ID: agm013464639 · Space group: C2/m (#12)

Basic Information

Formula
GaMo2IrO8
Alex-ID
agm013464639
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.81
ų
Cell a
5.4006
Å
Cell b
5.4006
Å
Cell c
6.2804
Å
α angle
90.55
°
β angle
90.55
°
γ angle
63.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaMo2IrO8
Ga
1.00 · 8.3%
Mo
2.00 · 16.7%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2484
eV/atom
Formation energy
-1.6841
eV/atom
Corrected total energy
-93.4276
eV
Raw total energy
-80.7473
eV

Electronic Structure

Indirect band gap
0.3747
eV
Direct band gap
0.3749
eV
DOS at Fermi level
-0.0365
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Ga2(MoO4)3 MoO2 Ga2O3 IrO2

Computed at

2024-07-04 21:28:40.420835

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: agm013464639).

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 agm013464639
data_agm013464639
_cell_length_a     5.40063
_cell_length_b     5.40063
_cell_length_c     6.28044
_cell_angle_alpha  90.55480
_cell_angle_beta   90.55480
_cell_angle_gamma  63.42201
_cell_volume       163.81243
_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
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.34480 0.34480 0.75699 1.00000
  Mo2 Mo 0.65520 0.65520 0.24301 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.79432 0.25533 0.25299 1.00000
  O2 O 0.21799 0.21799 0.97855 1.00000
  O3 O 0.21160 0.21160 0.54061 1.00000
  O4 O 0.78840 0.78840 0.45939 1.00000
  O5 O 0.78201 0.78201 0.02145 1.00000
  O6 O 0.25533 0.79432 0.25299 1.00000
  O7 O 0.74467 0.20568 0.74701 1.00000
  O8 O 0.20568 0.74467 0.74701 1.00000
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