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ZnH8RuRh4

Alexandria ALEX

Alex-ID: agm007053495 · Space group: P1 (#1)

Basic Information

Formula
ZnH8RuRh4
Alex-ID
agm007053495
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.07
ų
Cell a
5.5568
Å
Cell b
5.5617
Å
Cell c
5.0538
Å
α angle
114.12
°
β angle
84.87
°
γ angle
125.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH8RuRh4
Zn
1.00 · 7.1%
H
8.00 · 57.1%
Ru
1.00 · 7.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-65.7727
eV
Raw total energy
-65.7727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0625
eV
DOS at Fermi level
8.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_333_spg1

Decomposition

ZnRh H8Rh3 Ru

Computed at

2024-03-06 01:16:14.090725

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: agm007053495).

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 agm007053495
data_agm007053495
_cell_length_a     5.55681
_cell_length_b     5.56167
_cell_length_c     5.05378
_cell_angle_alpha  114.12344
_cell_angle_beta   84.87046
_cell_angle_gamma  125.29155
_cell_volume       114.07142
_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 0.84469 0.31954 0.80863 1.00000
  H1 H 0.23806 0.92136 0.69744 1.00000
  H2 H 0.31258 0.52657 0.49984 1.00000
  H3 H 0.53482 0.25087 0.31485 1.00000
  H4 H 0.53491 0.58210 0.83666 1.00000
  H5 H 0.78223 0.06987 0.20887 1.00000
  H6 H 0.93884 0.75666 0.23790 1.00000
  H7 H 0.85603 0.94676 0.65457 1.00000
  H8 H 0.35799 0.71119 0.25259 1.00000
  Ru1 Ru 0.95454 0.90606 0.93892 1.00000
  Rh1 Rh 0.01410 0.51262 0.38316 1.00000
  Rh2 Rh 0.50761 0.46168 0.13993 1.00000
  Rh3 Rh 0.41596 0.86342 0.99226 1.00000
  Rh4 Rh 0.20764 0.17132 0.53438 1.00000
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