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GaReH5

Alexandria ALEX

Alex-ID: agm005779582 · Space group: I-4m2 (#119)

Basic Information

Formula
GaReH5
Alex-ID
agm005779582
Elements
3
Sites
7
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
56.09
ų
Cell a
3.6999
Å
Cell b
4.3108
Å
Cell c
4.3108
Å
α angle
79.35
°
β angle
64.59
°
γ angle
64.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaReH5
Ga
1.00 · 14.3%
Re
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.3488
eV/atom
Formation energy
0.2904
eV/atom
Corrected total energy
-29.6430
eV
Raw total energy
-29.6430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.6628
Total magnetisation
0.6842
μB

Additional Information

Prototype ID

ABC5_327_spg44

Decomposition

Re8H GaReH8 Ga4Re

Computed at

2023-07-10 00:59:28.799399

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: agm005779582).

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 agm005779582
data_agm005779582
_cell_length_a     3.69988
_cell_length_b     4.31082
_cell_length_c     4.31082
_cell_angle_alpha  79.34543
_cell_angle_beta   64.58707
_cell_angle_gamma  64.58707
_cell_volume       56.09350
_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
  Ga1 Ga 0.79043 1.00000 1.00000 1.00000
  Re1 Re 0.53993 0.50000 0.50000 1.00000
  H1 H 0.96851 0.20371 0.20371 1.00000
  H2 H 0.03964 0.50000 0.50000 1.00000
  H3 H 0.37594 0.79629 0.79629 1.00000
  H4 H 0.40813 0.20328 0.79672 1.00000
  H5 H 0.40813 0.79672 0.20328 1.00000
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