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Zr2ReH8

Alexandria ALEX

Alex-ID: agm079081573 · Space group: Immm (#71)

Basic Information

Formula
Zr2ReH8
Alex-ID
agm079081573
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.66
ų
Cell a
7.5900
Å
Cell b
7.5900
Å
Cell c
7.5900
Å
α angle
156.90
°
β angle
146.84
°
γ angle
40.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ReH8
Zr
2.00 · 18.2%
Re
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-0.2006
eV/atom
Corrected total energy
-57.6684
eV
Raw total energy
-57.6683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7357
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C8_434_spg12

Decomposition

Re8H Zr4H15 H2

Computed at

2025-05-27 09:31:03

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: agm079081573).

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 agm079081573
data_agm079081573
_cell_length_a     7.58998
_cell_length_b     7.58998
_cell_length_c     7.58998
_cell_angle_alpha  156.89838
_cell_angle_beta   146.84327
_cell_angle_gamma  40.80062
_cell_volume       93.65649
_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 0.17810 0.67810 0.50000 1.00000
  Zr2 Zr 0.82190 0.32190 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85184 0.10168 0.75016 1.00000
  H2 H 0.14816 0.89832 0.24984 1.00000
  H3 H 0.35153 0.10168 0.24984 1.00000
  H4 H 0.64847 0.89832 0.75016 1.00000
  H5 H 0.24551 0.50000 0.74551 1.00000
  H6 H 0.75449 0.50000 0.25449 1.00000
  H7 H 0.72365 0.72365 1.00000 1.00000
  H8 H 0.27635 0.27635 0.00000 1.00000
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