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Re3H9Rh2

Alexandria ALEX

Alex-ID: agm006201766 · Space group: C2/m (#12)

Basic Information

Formula
Re3H9Rh2
Alex-ID
agm006201766
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.46
ų
Cell a
5.4935
Å
Cell b
5.4935
Å
Cell c
5.2330
Å
α angle
74.63
°
β angle
105.37
°
γ angle
137.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3H9Rh2
Rh
2.00 · 14.3%
Re
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.3973
eV/atom
Formation energy
0.3264
eV/atom
Corrected total energy
-76.6354
eV
Raw total energy
-76.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
4.6566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_328_spg1

Decomposition

Re3Rh H8Rh3 H2

Computed at

2024-02-02 08:37:52

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: agm006201766).

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 agm006201766
data_agm006201766
_cell_length_a     5.49353
_cell_length_b     5.49347
_cell_length_c     5.23304
_cell_angle_alpha  74.62949
_cell_angle_beta   105.36807
_cell_angle_gamma  137.41101
_cell_volume       102.45830
_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
  Rh1 Rh 0.29458 0.70542 0.72093 1.00000
  Rh2 Rh 0.70542 0.29458 0.27907 1.00000
  Re1 Re 0.41061 0.58935 0.28486 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  Re3 Re 0.58939 0.41065 0.71514 1.00000
  H1 H 0.85918 0.72287 0.33673 1.00000
  H2 H 0.87850 0.12144 0.26964 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.12150 0.87856 0.73036 1.00000
  H5 H 0.72295 0.85928 0.66326 1.00000
  H6 H 0.27705 0.14072 0.33674 1.00000
  H7 H 0.14081 0.27713 0.66327 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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