Navigation

HEAS Data Platform · Materials Science Database

InRh2(AuSe2)3

Alexandria ALEX

Alex-ID: agm022698212 · Space group: C2/m (#12)

Basic Information

Formula
InRh2(AuSe2)3
Alex-ID
agm022698212
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.87
ų
Cell a
7.8382
Å
Cell b
7.8382
Å
Cell c
11.6017
Å
α angle
60.31
°
β angle
119.69
°
γ angle
151.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InRh2(AuSe2)3
In
1.00 · 8.3%
Rh
2.00 · 16.7%
Au
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3115
eV/atom
Corrected total energy
-51.9857
eV
Raw total energy
-51.9857
eV

Electronic Structure

Indirect band gap
0.2299
eV
Direct band gap
0.2299
eV
DOS at Fermi level
0.2376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

InAuSe2 RhSe2 Au

Computed at

2025-01-25 04:18:31

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: agm022698212).

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 agm022698212
data_agm022698212
_cell_length_a     7.83825
_cell_length_b     7.83825
_cell_length_c     11.60169
_cell_angle_alpha  60.30624
_cell_angle_beta   119.69376
_cell_angle_gamma  151.44182
_cell_volume       292.86896
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.17108 0.82892 0.84237 1.00000
  Rh2 Rh 0.82892 0.17108 0.15763 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.13845 0.86155 0.26994 1.00000
  Au3 Au 0.86155 0.13845 0.73006 1.00000
  Se1 Se 0.69988 0.30012 0.72694 1.00000
  Se2 Se 0.35119 0.64881 0.03500 1.00000
  Se3 Se 0.30012 0.69988 0.27306 1.00000
  Se4 Se 0.01127 0.98873 0.33966 1.00000
  Se5 Se 0.98873 0.01127 0.66034 1.00000
  Se6 Se 0.64881 0.35119 0.96500 1.00000
Get direct link