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H11Os5Rh

Alexandria ALEX

Alex-ID: agm006536716 · Space group: P1 (#1)

Basic Information

Formula
H11Os5Rh
Alex-ID
agm006536716
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.99
ų
Cell a
4.5749
Å
Cell b
5.8745
Å
Cell c
5.6225
Å
α angle
79.06
°
β angle
81.86
°
γ angle
67.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H11Os5Rh
H
11.00 · 64.7%
Os
5.00 · 29.4%
Rh
1.00 · 5.9%

Energy & Stability

Energy above hull
0.3049
eV/atom
Formation energy
0.2835
eV/atom
Corrected total energy
-94.3171
eV
Raw total energy
-94.3171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1099
eV
DOS at Fermi level
3.0706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_300_spg1

Decomposition

H2 Os H8Rh3

Computed at

2024-02-26 10:34:26

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: agm006536716).

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 agm006536716
data_agm006536716
_cell_length_a     4.57487
_cell_length_b     5.87449
_cell_length_c     5.62254
_cell_angle_alpha  79.05889
_cell_angle_beta   81.86232
_cell_angle_gamma  67.84159
_cell_volume       136.99447
_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 0.06074 0.86120 0.61560 1.00000
  H2 H 0.68486 0.88661 0.11618 1.00000
  H3 H 0.55194 0.52235 0.99409 1.00000
  H4 H 0.16848 0.19791 0.53670 1.00000
  H5 H 0.55569 0.28248 0.69306 1.00000
  H6 H 0.01840 0.56825 0.98959 1.00000
  H7 H 0.91337 0.04292 0.79495 1.00000
  H8 H 0.61004 0.91178 0.50440 1.00000
  H9 H 0.38588 0.79633 0.23977 1.00000
  H10 H 0.78725 0.15563 0.33698 1.00000
  H11 H 0.24622 0.49319 0.38469 1.00000
  Os1 Os 0.29399 0.96274 0.94394 1.00000
  Os2 Os 0.51710 0.66026 0.67404 1.00000
  Os3 Os 0.12330 0.41833 0.73311 1.00000
  Os4 Os 0.66228 0.20158 0.00045 1.00000
  Os5 Os 0.99519 0.82635 0.34675 1.00000
  Rh1 Rh 0.04416 0.34549 0.25436 1.00000
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