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Re2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006201756 · Space group: P-1 (#2)

Basic Information

Formula
Re2(H3Rh)3
Alex-ID
agm006201756
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
104.87
ų
Cell a
4.7355
Å
Cell b
4.7426
Å
Cell c
5.6836
Å
α angle
80.49
°
β angle
89.69
°
γ angle
123.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2(H3Rh)3
Re
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2606
eV/atom
Formation energy
0.1701
eV/atom
Corrected total energy
-73.7274
eV
Raw total energy
-73.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
4.4979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_205_spg164

Decomposition

Re3Rh H8Rh3 H2

Computed at

2024-02-06 16:34:55

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: agm006201756).

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 agm006201756
data_agm006201756
_cell_length_a     4.73555
_cell_length_b     4.74262
_cell_length_c     5.68364
_cell_angle_alpha  80.49477
_cell_angle_beta   89.69225
_cell_angle_gamma  123.01297
_cell_volume       104.86568
_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
  Re1 Re 0.39568 0.75074 0.73166 1.00000
  Re2 Re 0.60432 0.24926 0.26834 1.00000
  Rh1 Rh 0.29418 0.59274 0.22990 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.70582 0.40726 0.77010 1.00000
  H1 H 0.79495 0.55431 0.44948 1.00000
  H2 H 0.70017 0.97842 0.47226 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.29983 0.02158 0.52774 1.00000
  H5 H 0.85130 0.89229 0.71724 1.00000
  H6 H 0.14870 0.10771 0.28276 1.00000
  H7 H 0.20505 0.44569 0.55052 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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