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H8Os2Rh3

Alexandria ALEX

Alex-ID: agm006385286 · Space group: P2/m (#10)

Basic Information

Formula
H8Os2Rh3
Alex-ID
agm006385286
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
109.63
ų
Cell a
2.7188
Å
Cell b
4.8092
Å
Cell c
8.4557
Å
α angle
82.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Os2Rh3
H
8.00 · 61.5%
Os
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2511
eV/atom
Formation energy
0.1672
eV/atom
Corrected total energy
-68.2580
eV
Raw total energy
-68.2580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_686_spg10

Decomposition

Os H8Rh3

Computed at

2024-02-29 20:56:16.915322

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: agm006385286).

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 agm006385286
data_agm006385286
_cell_length_a     2.71884
_cell_length_b     4.80922
_cell_length_c     8.45567
_cell_angle_alpha  82.54380
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.62704
_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 0.00000 0.66017 0.60274 1.00000
  H2 H 0.00000 0.33983 0.39726 1.00000
  H3 H 0.00000 0.22804 0.11395 1.00000
  H4 H 0.00000 0.77196 0.88605 1.00000
  H5 H 0.50000 0.07558 0.61945 1.00000
  H6 H 0.50000 0.62633 0.14213 1.00000
  H7 H 0.50000 0.37367 0.85787 1.00000
  H8 H 0.50000 0.92442 0.38055 1.00000
  Os1 Os 0.50000 0.26973 0.26234 1.00000
  Os2 Os 0.50000 0.73027 0.73766 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.75571 0.27434 1.00000
  Rh3 Rh 0.00000 0.24429 0.72566 1.00000
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