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ZnH12Rh7

Alexandria ALEX

Alex-ID: agm005806574 · Space group: R-3 (#148)

Basic Information

Formula
ZnH12Rh7
Alex-ID
agm005806574
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
158.50
ų
Cell a
5.5050
Å
Cell b
5.5050
Å
Cell c
5.5050
Å
α angle
99.83
°
β angle
99.83
°
γ angle
99.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH12Rh7
Zn
1.00 · 5.0%
H
12.00 · 60.0%
Rh
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-91.6511
eV
Raw total energy
-91.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_71_spg148

Decomposition

Zn(HRh)2 H8Rh3 Rh

Computed at

2023-07-09 21:07:02.714107

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: agm005806574).

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 agm005806574
data_agm005806574
_cell_length_a     5.50496
_cell_length_b     5.50496
_cell_length_c     5.50496
_cell_angle_alpha  99.82903
_cell_angle_beta   99.82904
_cell_angle_gamma  99.82903
_cell_volume       158.49503
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88041 0.35279 0.88482 1.00000
  H2 H 0.64721 0.11518 0.11959 1.00000
  H3 H 0.47018 0.18538 0.58368 1.00000
  H4 H 0.81462 0.41632 0.52982 1.00000
  H5 H 0.11518 0.11959 0.64721 1.00000
  H6 H 0.41632 0.52982 0.81462 1.00000
  H7 H 0.58368 0.47018 0.18538 1.00000
  H8 H 0.88482 0.88041 0.35279 1.00000
  H9 H 0.18538 0.58368 0.47018 1.00000
  H10 H 0.52982 0.81462 0.41632 1.00000
  H11 H 0.35279 0.88482 0.88041 1.00000
  H12 H 0.11959 0.64721 0.11518 1.00000
  Rh1 Rh 0.08677 0.58941 0.78187 1.00000
  Rh2 Rh 0.41059 0.21813 0.91323 1.00000
  Rh3 Rh 0.21813 0.91323 0.41059 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.78187 0.08677 0.58941 1.00000
  Rh6 Rh 0.58941 0.78187 0.08677 1.00000
  Rh7 Rh 0.91323 0.41059 0.21813 1.00000
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