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Zr(H4Rh)2

Alexandria ALEX

Alex-ID: agm007304868 · Space group: Cm (#8)

Basic Information

Formula
Zr(H4Rh)2
Alex-ID
agm007304868
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.64
ų
Cell a
4.5924
Å
Cell b
4.5318
Å
Cell c
4.5941
Å
α angle
103.84
°
β angle
76.68
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(H4Rh)2
Zr
1.00 · 9.1%
H
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-51.7076
eV
Raw total energy
-51.7076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
2.0391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_703_spg71

Decomposition

ZrH3Rh H8Rh3 H2

Computed at

2024-03-26 11:02:00.252565

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: agm007304868).

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 agm007304868
data_agm007304868
_cell_length_a     4.59241
_cell_length_b     4.53180
_cell_length_c     4.59408
_cell_angle_alpha  103.84166
_cell_angle_beta   76.67508
_cell_angle_gamma  103.72985
_cell_volume       88.63996
_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
  Zr1 Zr 0.33513 0.98597 0.20659 1.00000
  H1 H 0.71547 0.22245 0.94961 1.00000
  H2 H 0.07828 0.22334 0.58723 1.00000
  H3 H 0.41663 0.97059 0.69462 1.00000
  H4 H 0.82261 0.96976 0.29041 1.00000
  H5 H 0.95171 0.76219 0.82376 1.00000
  H6 H 0.58312 0.43409 0.45432 1.00000
  H7 H 0.03453 0.56896 0.34321 1.00000
  H8 H 0.47309 0.56963 0.90495 1.00000
  Rh1 Rh 0.25844 0.59341 0.62663 1.00000
  Rh2 Rh 0.75533 0.59292 0.13010 1.00000
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