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Cu2H12Rh5

Alexandria ALEX

Alex-ID: agm005687867 · Space group: P-1 (#2)

Basic Information

Formula
Cu2H12Rh5
Alex-ID
agm005687867
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.91
ų
Cell a
4.8028
Å
Cell b
5.7262
Å
Cell c
6.7984
Å
α angle
90.75
°
β angle
107.47
°
γ angle
124.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H12Rh5
Cu
2.00 · 10.5%
H
12.00 · 63.2%
Rh
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.0312
eV/atom
Corrected total energy
-84.5463
eV
Raw total energy
-84.5463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_372_spg2

Decomposition

H8Rh3 Cu Rh

Computed at

2023-06-23 07:36:50.836514

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: agm005687867).

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 agm005687867
data_agm005687867
_cell_length_a     4.80277
_cell_length_b     5.72623
_cell_length_c     6.79838
_cell_angle_alpha  90.74829
_cell_angle_beta   107.47396
_cell_angle_gamma  124.00901
_cell_volume       143.90868
_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 0.84238 0.07288 0.08996 1.00000
  Cu2 Cu 0.15762 0.92712 0.91004 1.00000
  H1 H 0.75634 0.80291 0.22895 1.00000
  H2 H 0.19465 0.57831 0.90054 1.00000
  H3 H 0.68919 0.65560 0.85378 1.00000
  H4 H 0.97963 0.67732 0.50343 1.00000
  H5 H 0.53251 0.77045 0.47112 1.00000
  H6 H 0.72054 0.05591 0.80499 1.00000
  H7 H 0.27946 0.94409 0.19501 1.00000
  H8 H 0.02037 0.32268 0.49657 1.00000
  H9 H 0.46749 0.22955 0.52888 1.00000
  H10 H 0.80535 0.42169 0.09946 1.00000
  H11 H 0.31081 0.34440 0.14622 1.00000
  H12 H 0.24366 0.19709 0.77105 1.00000
  Rh1 Rh 0.36597 0.69208 0.68032 1.00000
  Rh2 Rh 0.30750 0.64704 0.19102 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.69250 0.35296 0.80898 1.00000
  Rh5 Rh 0.63403 0.30792 0.31968 1.00000
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