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Zr2H5Rh2

Alexandria ALEX

Alex-ID: agm007322455 · Space group: P4/mmm (#123)

Basic Information

Formula
Zr2H5Rh2
Alex-ID
agm007322455
Elements
3
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
169.42
ų
Cell a
5.1554
Å
Cell b
5.1555
Å
Cell c
7.3261
Å
α angle
110.41
°
β angle
110.42
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2H5Rh2
Zr
4.00 · 22.2%
H
10.00 · 55.6%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.4740
eV/atom
Corrected total energy
-104.5269
eV
Raw total energy
-104.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.9593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_375_spg8

Decomposition

ZrH3Rh ZrH2 ZrHRh3

Computed at

2025-05-27 17:46:10

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: agm007322455).

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 agm007322455
data_agm007322455
_cell_length_a     5.15540
_cell_length_b     5.15548
_cell_length_c     7.32614
_cell_angle_alpha  110.40841
_cell_angle_beta   110.42109
_cell_angle_gamma  89.90909
_cell_volume       169.42063
_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 0.99994 0.09289 0.99996 1.00000
  Zr2 Zr 0.50000 0.59295 0.00002 1.00000
  Zr3 Zr 0.74979 0.84288 0.49993 1.00000
  Zr4 Zr 0.25017 0.34297 0.50005 1.00000
  H1 H 0.86709 0.96005 0.23635 1.00000
  H2 H 0.13245 0.72590 0.76218 1.00000
  H3 H 0.86747 0.46014 0.23782 1.00000
  H4 H 0.13308 0.22606 0.76349 1.00000
  H5 H 0.63033 0.72332 0.75961 1.00000
  H6 H 0.36904 0.96210 0.24145 1.00000
  H7 H 0.63121 0.22354 0.75856 1.00000
  H8 H 0.36920 0.46208 0.24047 1.00000
  H9 H 0.24140 0.84290 0.50004 1.00000
  H10 H 0.75884 0.34205 0.50000 1.00000
  Rh1 Rh 0.88933 0.48216 0.77465 1.00000
  Rh2 Rh 0.11070 0.70387 0.22538 1.00000
  Rh3 Rh 0.38889 0.98224 0.77464 1.00000
  Rh4 Rh 0.61106 0.20388 0.22540 1.00000
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