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Ga2(RhSe)3

Alexandria ALEX

Alex-ID: agm009614735 · Space group: Cmcm (#63)

Basic Information

Formula
Ga2(RhSe)3
Alex-ID
agm009614735
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
298.23
ų
Cell a
9.8845
Å
Cell b
9.8845
Å
Cell c
10.1572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2(RhSe)3
Ga
4.00 · 25.0%
Rh
6.00 · 37.5%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2567
eV/atom
Formation energy
-0.2990
eV/atom
Corrected total energy
-81.9542
eV
Raw total energy
-81.9542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_123_spg63

Decomposition

GaRhSe3 GaRh RhSe2

Computed at

2024-03-25 17:34:30.093991

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: agm009614735).

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 agm009614735
data_agm009614735
_cell_length_a     9.88445
_cell_length_b     9.88445
_cell_length_c     10.15719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.51090
_cell_volume       298.23487
_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
  Ga1 Ga 0.24547 0.75453 0.11886 1.00000
  Ga2 Ga 0.75453 0.24547 0.61886 1.00000
  Ga3 Ga 0.24547 0.75453 0.38114 1.00000
  Ga4 Ga 0.75453 0.24547 0.88114 1.00000
  Rh1 Rh 0.35381 0.64619 0.53631 1.00000
  Rh2 Rh 0.64619 0.35381 0.03631 1.00000
  Rh3 Rh 0.35381 0.64619 0.96369 1.00000
  Rh4 Rh 0.64619 0.35381 0.46369 1.00000
  Rh5 Rh 0.64209 0.35791 0.75000 1.00000
  Rh6 Rh 0.35791 0.64209 0.25000 1.00000
  Se1 Se 0.07154 0.92846 0.59216 1.00000
  Se2 Se 0.92846 0.07154 0.09216 1.00000
  Se3 Se 0.07154 0.92846 0.90784 1.00000
  Se4 Se 0.92846 0.07154 0.40784 1.00000
  Se5 Se 0.41215 0.58785 0.75000 1.00000
  Se6 Se 0.58785 0.41215 0.25000 1.00000
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