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Zn3H7Rh4

Alexandria ALEX

Alex-ID: agm005698922 · Space group: C2/m (#12)

Basic Information

Formula
Zn3H7Rh4
Alex-ID
agm005698922
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.12
ų
Cell a
2.8671
Å
Cell b
8.5582
Å
Cell c
6.2710
Å
α angle
61.32
°
β angle
76.79
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3H7Rh4
Zn
3.00 · 21.4%
H
7.00 · 50.0%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-57.6443
eV
Raw total energy
-57.6443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_49_spg12

Decomposition

Zn4Rh3 Zn(H2Rh)2 H2

Computed at

2023-06-29 16:48:48.777862

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: agm005698922).

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 agm005698922
data_agm005698922
_cell_length_a     2.86707
_cell_length_b     8.55822
_cell_length_c     6.27099
_cell_angle_alpha  61.31879
_cell_angle_beta   76.78546
_cell_angle_gamma  80.35728
_cell_volume       131.11628
_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 0.34646 0.14210 0.16498 1.00000
  Zn2 Zn 0.65354 0.85790 0.83502 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.33264 0.83713 0.49760 1.00000
  H2 H 0.48394 0.24108 0.79104 1.00000
  H3 H 0.81439 0.47708 0.89415 1.00000
  H4 H 0.66736 0.16287 0.50240 1.00000
  H5 H 0.18561 0.52292 0.10585 1.00000
  H6 H 0.00000 0.00000 0.00000 1.00000
  H7 H 0.51606 0.75892 0.20896 1.00000
  Rh1 Rh 0.69840 0.37452 0.22867 1.00000
  Rh2 Rh 0.30160 0.62548 0.77133 1.00000
  Rh3 Rh 0.93182 0.83996 0.29639 1.00000
  Rh4 Rh 0.06818 0.16004 0.70361 1.00000
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