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Zr2Re2H5

Alexandria ALEX

Alex-ID: agm007136407 · Space group: C2/c (#15)

Basic Information

Formula
Zr2Re2H5
Alex-ID
agm007136407
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
171.54
ų
Cell a
7.3524
Å
Cell b
7.3524
Å
Cell c
5.0755
Å
α angle
70.02
°
β angle
109.98
°
γ angle
137.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Re2H5
Zr
4.00 · 22.2%
Re
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2848
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-119.2129
eV
Raw total energy
-119.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.0372
Total magnetisation
0.0183
μB

Additional Information

Prototype ID

A2B2C5_23_spg74

Decomposition

Re8H Zr4H15 ZrH2

Computed at

2025-04-29 17:23:29

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: agm007136407).

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 agm007136407
data_agm007136407
_cell_length_a     7.35240
_cell_length_b     7.35240
_cell_length_c     5.07553
_cell_angle_alpha  70.01938
_cell_angle_beta   109.98062
_cell_angle_gamma  137.78526
_cell_volume       171.54183
_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 0.10375 0.34512 0.64199 1.00000
  Zr2 Zr 0.89625 0.65488 0.35801 1.00000
  Zr3 Zr 0.65488 0.89625 0.14199 1.00000
  Zr4 Zr 0.34512 0.10375 0.85801 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Re3 Re 0.30072 0.30072 0.25000 1.00000
  Re4 Re 0.69928 0.69928 0.75000 1.00000
  H1 H 0.21953 0.76047 0.71930 1.00000
  H2 H 0.76047 0.21953 0.78070 1.00000
  H3 H 0.23953 0.78047 0.21930 1.00000
  H4 H 0.78047 0.23953 0.28070 1.00000
  H5 H 0.25986 0.51342 0.24250 1.00000
  H6 H 0.74014 0.48658 0.75750 1.00000
  H7 H 0.48658 0.74014 0.74250 1.00000
  H8 H 0.51342 0.25986 0.25750 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
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