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H7IrOs2

Alexandria ALEX

Alex-ID: agm006387150 · Space group: C2/m (#12)

Basic Information

Formula
H7IrOs2
Alex-ID
agm006387150
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.05
ų
Cell a
4.1339
Å
Cell b
4.1339
Å
Cell c
4.6647
Å
α angle
97.07
°
β angle
97.07
°
γ angle
83.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7IrOs2
H
7.00 · 70.0%
Ir
1.00 · 10.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3228
eV/atom
Formation energy
0.3183
eV/atom
Corrected total energy
-50.8152
eV
Raw total energy
-50.8152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
2.5466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_540_spg2

Decomposition

Ir8Os IrOs5 H2

Computed at

2024-02-29 05:48:12.828345

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: agm006387150).

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 agm006387150
data_agm006387150
_cell_length_a     4.13393
_cell_length_b     4.13393
_cell_length_c     4.66472
_cell_angle_alpha  97.06877
_cell_angle_beta   97.06877
_cell_angle_gamma  83.00707
_cell_volume       78.04866
_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
  H1 H 0.73033 0.73033 0.55526 1.00000
  H2 H 0.26967 0.26967 0.44474 1.00000
  H3 H 0.61715 0.08574 0.24810 1.00000
  H4 H 0.38285 0.91426 0.75190 1.00000
  H5 H 0.91426 0.38285 0.75190 1.00000
  H6 H 0.08574 0.61715 0.24810 1.00000
  H7 H 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.78127 0.78127 0.94731 1.00000
  Os2 Os 0.21873 0.21873 0.05269 1.00000
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