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ScGa2Rh3

Alexandria ALEX

Alex-ID: agm034707434 · Space group: P-3m1 (#164)

Basic Information

Formula
ScGa2Rh3
Alex-ID
agm034707434
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
88.63
ų
Cell a
4.3803
Å
Cell b
4.3803
Å
Cell c
5.3340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGa2Rh3
Sc
1.00 · 16.7%
Ga
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.8861
eV/atom
Corrected total energy
-39.7610
eV
Raw total energy
-39.7610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1415
eV
DOS at Fermi level
2.2972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

ScGa3Rh4 ScGaRh2

Computed at

2024-08-24 23:43:15.012672

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: agm034707434).

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 agm034707434
data_agm034707434
_cell_length_a     4.38034
_cell_length_b     4.38034
_cell_length_c     5.33403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       88.63433
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.32179 1.00000
  Ga2 Ga 0.33333 0.66667 0.67821 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.66667 0.33333 0.81353 1.00000
  Rh3 Rh 0.33333 0.66667 0.18647 1.00000
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