Navigation

HEAS Data Platform · Materials Science Database

RhSe2I

Alexandria ALEX

Alex-ID: agm003144142 · Space group: Pnma (#62)

Basic Information

Formula
RhSe2I
Alex-ID
agm003144142
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
408.52
ų
Cell a
7.1538
Å
Cell b
4.8024
Å
Cell c
11.8910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhSe2I
I
4.00 · 25.0%
Rh
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3579
eV/atom
Formation energy
0.0247
eV/atom
Corrected total energy
-63.1354
eV
Raw total energy
-63.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0408
eV
DOS at Fermi level
11.8068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1368_spg62

Decomposition

Rh3Se8 I RhI3

Computed at

2015-10-08 10:36:59

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: agm003144142).

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 agm003144142
data_agm003144142
_cell_length_a     7.15378
_cell_length_b     4.80239
_cell_length_c     11.89096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.51660
_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
  I1 I 0.44532 0.25000 0.39496 1.00000
  I2 I 0.05468 0.75000 0.89496 1.00000
  I3 I 0.55468 0.75000 0.60504 1.00000
  I4 I 0.94532 0.25000 0.10504 1.00000
  Rh1 Rh 0.02497 0.25000 0.62851 1.00000
  Rh2 Rh 0.47503 0.75000 0.12851 1.00000
  Rh3 Rh 0.97503 0.75000 0.37149 1.00000
  Rh4 Rh 0.52497 0.25000 0.87149 1.00000
  Se1 Se 0.92117 0.25000 0.42402 1.00000
  Se2 Se 0.57883 0.75000 0.92402 1.00000
  Se3 Se 0.07883 0.75000 0.57598 1.00000
  Se4 Se 0.42117 0.25000 0.07598 1.00000
  Se5 Se 0.20488 0.25000 0.80498 1.00000
  Se6 Se 0.29512 0.75000 0.30498 1.00000
  Se7 Se 0.79512 0.75000 0.19502 1.00000
  Se8 Se 0.70488 0.25000 0.69502 1.00000
Get direct link