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InH12Os5

Alexandria ALEX

Alex-ID: agm006535211 · Space group: P-1 (#2)

Basic Information

Formula
InH12Os5
Alex-ID
agm006535211
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.45
ų
Cell a
4.7291
Å
Cell b
4.9537
Å
Cell c
6.5994
Å
α angle
82.41
°
β angle
107.77
°
γ angle
96.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH12Os5
In
1.00 · 5.6%
H
12.00 · 66.7%
Os
5.00 · 27.8%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
0.2845
eV/atom
Corrected total energy
-92.6751
eV
Raw total energy
-92.6751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_22_spg2

Decomposition

InH6Os H2 Os

Computed at

2024-01-27 08:16:51.292647

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: agm006535211).

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 agm006535211
data_agm006535211
_cell_length_a     4.72915
_cell_length_b     4.95373
_cell_length_c     6.59940
_cell_angle_alpha  82.41104
_cell_angle_beta   107.76700
_cell_angle_gamma  96.74389
_cell_volume       145.45215
_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
  In1 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.24107 0.03683 0.58088 1.00000
  H2 H 0.75893 0.96317 0.41912 1.00000
  H3 H 0.79452 0.87785 0.18046 1.00000
  H4 H 0.20548 0.12215 0.81954 1.00000
  H5 H 0.19304 0.63616 0.21655 1.00000
  H6 H 0.80696 0.36384 0.78345 1.00000
  H7 H 0.30056 0.49992 0.61152 1.00000
  H8 H 0.69944 0.50008 0.38848 1.00000
  H9 H 0.36552 0.06060 0.19459 1.00000
  H10 H 0.63448 0.93940 0.80541 1.00000
  H11 H 0.01346 0.71648 0.86415 1.00000
  H12 H 0.98654 0.28352 0.13585 1.00000
  Os1 Os 0.32983 0.31748 0.34846 1.00000
  Os2 Os 0.67017 0.68252 0.65154 1.00000
  Os3 Os 0.91570 0.22858 0.57419 1.00000
  Os4 Os 0.08430 0.77142 0.42581 1.00000
  Os5 Os 0.00000 0.00000 0.00000 1.00000
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