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CuH5OsRh

Alexandria ALEX

Alex-ID: agm006833489 · Space group: C2/c (#15)

Basic Information

Formula
CuH5OsRh
Alex-ID
agm006833489
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
124.16
ų
Cell a
4.5363
Å
Cell b
4.5363
Å
Cell c
6.3588
Å
α angle
81.04
°
β angle
81.04
°
γ angle
101.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH5OsRh
Cu
2.00 · 12.5%
H
10.00 · 62.5%
Os
2.00 · 12.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
0.2078
eV/atom
Corrected total energy
-74.5548
eV
Raw total energy
-74.5548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
9.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_333_spg2

Decomposition

Cu H8Rh3 CuH4 Os

Computed at

2024-03-15 18:59:23.431558

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: agm006833489).

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 agm006833489
data_agm006833489
_cell_length_a     4.53625
_cell_length_b     4.53625
_cell_length_c     6.35882
_cell_angle_alpha  81.03693
_cell_angle_beta   81.03693
_cell_angle_gamma  101.71869
_cell_volume       124.15791
_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
  Cu1 Cu 0.95710 0.04290 0.25000 1.00000
  Cu2 Cu 0.04290 0.95710 0.75000 1.00000
  H1 H 0.25084 0.74916 0.25000 1.00000
  H2 H 0.74916 0.25084 0.75000 1.00000
  H3 H 0.77195 0.76937 0.53790 1.00000
  H4 H 0.22805 0.23063 0.46210 1.00000
  H5 H 0.23063 0.22805 0.96210 1.00000
  H6 H 0.76937 0.77195 0.03790 1.00000
  H7 H 0.78126 0.28765 0.06854 1.00000
  H8 H 0.21874 0.71235 0.93146 1.00000
  H9 H 0.71235 0.21874 0.43146 1.00000
  H10 H 0.28765 0.78126 0.56854 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.55097 0.44903 0.25000 1.00000
  Rh2 Rh 0.44903 0.55097 0.75000 1.00000
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