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CrH8OsRh2

Alexandria ALEX

Alex-ID: agm007754866 · Space group: P-1 (#2)

Basic Information

Formula
CrH8OsRh2
Alex-ID
agm007754866
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
87.94
ų
Cell a
4.7054
Å
Cell b
5.0637
Å
Cell c
4.8658
Å
α angle
87.35
°
β angle
117.66
°
γ angle
118.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrH8OsRh2
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Os
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
0.0662
eV/atom
Corrected total energy
-60.6792
eV
Raw total energy
-60.6792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.9558
Total magnetisation
2.8117
μB

Additional Information

Prototype ID

ABC2D8_1535_spg1

Decomposition

H8Rh3 CrH Os H2

Computed at

2024-03-05 21:16:35.919058

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: agm007754866).

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 agm007754866
data_agm007754866
_cell_length_a     4.70536
_cell_length_b     5.06365
_cell_length_c     4.86575
_cell_angle_alpha  87.34936
_cell_angle_beta   117.66484
_cell_angle_gamma  118.47656
_cell_volume       87.94314
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.80455 0.36699 0.51661 1.00000
  H2 H 0.21294 0.09542 0.40550 1.00000
  H3 H 0.19545 0.63301 0.48339 1.00000
  H4 H 0.73598 0.74905 0.18661 1.00000
  H5 H 0.26402 0.25095 0.81339 1.00000
  H6 H 0.34308 0.89352 0.15102 1.00000
  H7 H 0.65692 0.10648 0.84898 1.00000
  H8 H 0.78706 0.90458 0.59450 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.76508 0.40339 0.12535 1.00000
  Rh2 Rh 0.23492 0.59661 0.87465 1.00000
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