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HRh2

Alexandria ALEX

Alex-ID: agm005541301 · Space group: Pbcn (#60)

Basic Information

Formula
HRh2
Alex-ID
agm005541301
Elements
2
Sites
12
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
123.71
ų
Cell a
4.6151
Å
Cell b
4.8047
Å
Cell c
5.5791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HRh2
H
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-71.2360
eV
Raw total energy
-71.2360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
18.7577
Total magnetisation
0.0077
μB

Additional Information

Prototype ID

AB2_102_spg60

Decomposition

H8Rh3 Rh

Computed at

2023-05-28 11:43:21.979304

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: agm005541301).

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 agm005541301
data_agm005541301
_cell_length_a     4.61507
_cell_length_b     4.80466
_cell_length_c     5.57911
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.71034
_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
  H1 H 0.00000 0.75000 0.12599 1.00000
  H2 H 0.00000 0.25000 0.87401 1.00000
  H3 H 0.50000 0.25000 0.37401 1.00000
  H4 H 0.50000 0.75000 0.62599 1.00000
  Rh1 Rh 0.25351 0.41898 0.12437 1.00000
  Rh2 Rh 0.74649 0.08102 0.12437 1.00000
  Rh3 Rh 0.75351 0.58102 0.37563 1.00000
  Rh4 Rh 0.75351 0.08102 0.62437 1.00000
  Rh5 Rh 0.74649 0.58102 0.87563 1.00000
  Rh6 Rh 0.25351 0.91898 0.87563 1.00000
  Rh7 Rh 0.24649 0.41898 0.62437 1.00000
  Rh8 Rh 0.24649 0.91898 0.37563 1.00000
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