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CdH8Os2Rh

Alexandria ALEX

Alex-ID: agm007197384 · Space group: P-1 (#2)

Basic Information

Formula
CdH8Os2Rh
Alex-ID
agm007197384
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.10
ų
Cell a
5.2967
Å
Cell b
5.3130
Å
Cell c
4.7884
Å
α angle
92.21
°
β angle
82.58
°
γ angle
55.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH8Os2Rh
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
0.1167
eV/atom
Corrected total energy
-55.2522
eV
Raw total energy
-55.2522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

CdH2Rh CdH8Os H8Rh3 Os

Computed at

2024-03-05 23:48:39.593628

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: agm007197384).

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 agm007197384
data_agm007197384
_cell_length_a     5.29665
_cell_length_b     5.31299
_cell_length_c     4.78843
_cell_angle_alpha  92.20657
_cell_angle_beta   82.57928
_cell_angle_gamma  55.50583
_cell_volume       109.09747
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.26997 0.47482 0.69881 1.00000
  H2 H 0.79421 0.92467 0.45730 1.00000
  H3 H 0.73003 0.52518 0.30119 1.00000
  H4 H 0.28787 0.30876 0.14632 1.00000
  H5 H 0.71213 0.69124 0.85368 1.00000
  H6 H 0.64361 0.30195 0.74011 1.00000
  H7 H 0.35639 0.69805 0.25989 1.00000
  H8 H 0.20579 0.07533 0.54270 1.00000
  Os1 Os 0.50728 0.09253 0.75970 1.00000
  Os2 Os 0.49272 0.90747 0.24030 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
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