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Cu(H3Rh4)2

Alexandria ALEX

Alex-ID: agm006583394 · Space group: P-1 (#2)

Basic Information

Formula
Cu(H3Rh4)2
Alex-ID
agm006583394
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
141.55
ų
Cell a
4.8725
Å
Cell b
4.8801
Å
Cell c
7.4005
Å
α angle
89.65
°
β angle
108.93
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(H3Rh4)2
Cu
1.00 · 6.7%
H
6.00 · 40.0%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
0.0058
eV/atom
Corrected total energy
-82.3224
eV
Raw total energy
-82.3224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1996
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_92_spg148

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-28 11:52:58.476766

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: agm006583394).

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 agm006583394
data_agm006583394
_cell_length_a     4.87253
_cell_length_b     4.88010
_cell_length_c     7.40047
_cell_angle_alpha  89.64692
_cell_angle_beta   108.92789
_cell_angle_gamma  119.97957
_cell_volume       141.55007
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34222 0.17432 0.49882 1.00000
  H2 H 0.54261 0.95424 0.82963 1.00000
  H3 H 0.89415 0.59672 0.83147 1.00000
  H4 H 0.10585 0.40328 0.16853 1.00000
  H5 H 0.45739 0.04576 0.17037 1.00000
  H6 H 0.65778 0.82568 0.50118 1.00000
  Rh1 Rh 0.44239 0.55314 0.67176 1.00000
  Rh2 Rh 0.21594 0.77758 0.33069 1.00000
  Rh3 Rh 0.89141 0.11250 0.33267 1.00000
  Rh4 Rh 0.33693 0.66435 0.99991 1.00000
  Rh5 Rh 0.66307 0.33565 0.00009 1.00000
  Rh6 Rh 0.10859 0.88750 0.66733 1.00000
  Rh7 Rh 0.78406 0.22242 0.66931 1.00000
  Rh8 Rh 0.55761 0.44686 0.32824 1.00000
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