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AsIr2O

Alexandria ALEX

Alex-ID: agm002873271 · Space group: I-42d (#122)

Basic Information

Formula
AsIr2O
Alex-ID
agm002873271
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
123.92
ų
Cell a
4.2690
Å
Cell b
4.2690
Å
Cell c
7.4397
Å
α angle
73.33
°
β angle
73.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsIr2O
As
2.00 · 25.0%
Ir
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7027
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-54.9548
eV
Raw total energy
-53.5502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

As2O3 As2Ir Ir

Computed at

2017-02-23 22:20:19

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: agm002873271).

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 agm002873271
data_agm002873271
_cell_length_a     4.26904
_cell_length_b     4.26904
_cell_length_c     7.43970
_cell_angle_alpha  73.32697
_cell_angle_beta   73.32697
_cell_angle_gamma  90.00000
_cell_volume       123.92383
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Ir1 Ir 0.55331 0.12500 0.25000 1.00000
  Ir2 Ir 0.19669 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.44669 0.75000 1.00000
  Ir4 Ir 0.87500 0.80331 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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