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ZnCu(H2Rh)4

Alexandria ALEX

Alex-ID: agm007053489 · Space group: P1 (#1)

Basic Information

Formula
ZnCu(H2Rh)4
Alex-ID
agm007053489
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.55
ų
Cell a
4.5787
Å
Cell b
5.2047
Å
Cell c
6.7294
Å
α angle
72.03
°
β angle
70.60
°
γ angle
91.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu(H2Rh)4
Zn
1.00 · 7.1%
Cu
1.00 · 7.1%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-61.0165
eV
Raw total energy
-61.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_515_spg1

Decomposition

ZnRh Cu H8Rh3

Computed at

2024-03-26 09:10:27.522160

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: agm007053489).

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 agm007053489
data_agm007053489
_cell_length_a     4.57867
_cell_length_b     5.20474
_cell_length_c     6.72943
_cell_angle_alpha  72.02680
_cell_angle_beta   70.59680
_cell_angle_gamma  91.08768
_cell_volume       142.55272
_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
  Zn1 Zn 0.02606 0.39339 0.37484 1.00000
  Cu1 Cu 0.82440 0.47835 0.76429 1.00000
  H1 H 0.46651 0.81530 0.02082 1.00000
  H2 H 0.93794 0.38920 0.03421 1.00000
  H3 H 0.08970 0.78910 0.67888 1.00000
  H4 H 0.95978 0.84037 0.01565 1.00000
  H5 H 0.42195 0.34910 0.86823 1.00000
  H6 H 0.54498 0.94171 0.65963 1.00000
  H7 H 0.46151 0.21423 0.36806 1.00000
  H8 H 0.53865 0.60040 0.42751 1.00000
  Rh1 Rh 0.40386 0.27942 0.62273 1.00000
  Rh2 Rh 0.25236 0.65368 0.89724 1.00000
  Rh3 Rh 0.81879 0.98564 0.78243 1.00000
  Rh4 Rh 0.62438 0.53740 0.17545 1.00000
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