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Sc3Ga3Rh2

Alexandria ALEX

Alex-ID: agm010051783 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sc3Ga3Rh2
Alex-ID
agm010051783
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
143.46
ų
Cell a
7.0224
Å
Cell b
7.0224
Å
Cell c
3.3591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Ga3Rh2
Sc
3.00 · 37.5%
Ga
3.00 · 37.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.7640
eV/atom
Corrected total energy
-48.8976
eV
Raw total energy
-48.8976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
3.6596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_101_spg189

Decomposition

Sc5GaRh4 Sc3(Ga2Rh)2 Sc3Ga2Rh

Computed at

2024-04-23 21:07:02.192507

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: agm010051783).

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 agm010051783
data_agm010051783
_cell_length_a     7.02243
_cell_length_b     7.02243
_cell_length_c     3.35913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       143.46078
_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 0.59030 0.59030 0.50000 1.00000
  Sc2 Sc 0.40970 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.40970 0.50000 1.00000
  Ga1 Ga 0.23295 0.23295 0.00000 1.00000
  Ga2 Ga 0.76705 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.76705 0.00000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
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