Navigation

HEAS Data Platform · Materials Science Database

H2Rh5Se2

Alexandria ALEX

Alex-ID: agm007250558 · Space group: C2/m (#12)

Basic Information

Formula
H2Rh5Se2
Alex-ID
agm007250558
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.96
ų
Cell a
6.0711
Å
Cell b
6.0711
Å
Cell c
5.0245
Å
α angle
89.87
°
β angle
89.87
°
γ angle
40.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Rh5Se2
H
2.00 · 22.2%
Rh
5.00 · 55.6%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-50.6174
eV
Raw total energy
-50.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_352_spg12

Decomposition

Rh2Se3 H8Rh3 Rh

Computed at

2024-03-26 02:57:54.936295

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: agm007250558).

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 agm007250558
data_agm007250558
_cell_length_a     6.07105
_cell_length_b     6.07105
_cell_length_c     5.02451
_cell_angle_alpha  89.87141
_cell_angle_beta   89.87141
_cell_angle_gamma  40.37119
_cell_volume       119.95504
_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 0.09312 0.09312 0.70110 1.00000
  H2 H 0.90688 0.90688 0.29890 1.00000
  Rh1 Rh 0.41706 0.41706 0.30136 1.00000
  Rh2 Rh 0.58294 0.58294 0.69864 1.00000
  Rh3 Rh 0.18043 0.18043 0.39709 1.00000
  Rh4 Rh 0.81957 0.81957 0.60291 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.36816 0.36816 0.82340 1.00000
  Se2 Se 0.63184 0.63184 0.17660 1.00000
Get direct link