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H9Os2Rh3

Alexandria ALEX

Alex-ID: agm006201781 · Space group: P-3m1 (#164)

Basic Information

Formula
H9Os2Rh3
Alex-ID
agm006201781
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
106.62
ų
Cell a
4.1828
Å
Cell b
4.1823
Å
Cell c
7.0377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Os2Rh3
Os
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3666
eV/atom
Formation energy
0.2887
eV/atom
Corrected total energy
-69.6298
eV
Raw total energy
-69.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0826
eV
DOS at Fermi level
9.6963
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C9_308_spg164

Decomposition

H2 Os H8Rh3

Computed at

2024-02-02 08:36:39

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: agm006201781).

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 agm006201781
data_agm006201781
_cell_length_a     4.18284
_cell_length_b     4.18230
_cell_length_c     7.03770
_cell_angle_alpha  90.00011
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00418
_cell_volume       106.61767
_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
  Os1 Os 0.33336 0.66671 0.79230 1.00000
  Os2 Os 0.66664 0.33329 0.20770 1.00000
  Rh1 Rh 0.33330 0.66661 0.40217 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.66670 0.33339 0.59783 1.00000
  H1 H 0.85644 0.71288 0.34339 1.00000
  H2 H 0.85650 0.14385 0.34362 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.14350 0.85615 0.65638 1.00000
  H5 H 0.71265 0.85615 0.65638 1.00000
  H6 H 0.28735 0.14385 0.34362 1.00000
  H7 H 0.14356 0.28712 0.65661 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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