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Zr2H2Rh

Alexandria ALEX

Alex-ID: agm003394401 · Space group: C2/c (#15)

Basic Information

Formula
Zr2H2Rh
Alex-ID
agm003394401
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
126.97
ų
Cell a
6.7612
Å
Cell b
5.4882
Å
Cell c
5.5678
Å
α angle
60.87
°
β angle
52.51
°
γ angle
51.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2H2Rh
Zr
4.00 · 40.0%
H
4.00 · 40.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.6457
eV/atom
Corrected total energy
-68.3112
eV
Raw total energy
-68.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
5.6966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_453_spg15

Decomposition

ZrH2 ZrRh

Computed at

2022-02-10 19:16:01.758087

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: agm003394401).

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 agm003394401
data_agm003394401
_cell_length_a     6.76116
_cell_length_b     5.48817
_cell_length_c     5.56782
_cell_angle_alpha  60.87396
_cell_angle_beta   52.51236
_cell_angle_gamma  51.91567
_cell_volume       126.96700
_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 0.50542 0.33358 0.32398 1.00000
  Zr2 Zr 0.83740 0.83293 0.82424 1.00000
  Zr3 Zr 0.16260 0.16707 0.17576 1.00000
  Zr4 Zr 0.49458 0.66642 0.67602 1.00000
  H1 H 0.50321 0.76415 0.99093 1.00000
  H2 H 0.74092 0.26329 0.49200 1.00000
  H3 H 0.49679 0.23585 0.00907 1.00000
  H4 H 0.25908 0.73671 0.50800 1.00000
  Rh1 Rh 0.98698 0.75015 0.25015 1.00000
  Rh2 Rh 0.01301 0.24985 0.74985 1.00000
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