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Sc3(Ga2Rh)2

Alexandria ALEX

Alex-ID: agm012875348 · Space group: Cccm (#66)

Basic Information

Formula
Sc3(Ga2Rh)2
Alex-ID
agm012875348
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
310.58
ų
Cell a
7.7014
Å
Cell b
7.7014
Å
Cell c
6.0756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(Ga2Rh)2
Sc
6.00 · 33.3%
Ga
8.00 · 44.4%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.6870
eV/atom
Corrected total energy
-103.9950
eV
Raw total energy
-103.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1166_spg66

Decomposition

Sc3(Ga2Rh)2

Computed at

2024-07-13 10:37:37.175927

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: agm012875348).

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 agm012875348
data_agm012875348
_cell_length_a     7.70142
_cell_length_b     7.70142
_cell_length_c     6.07562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.47424
_cell_volume       310.57578
_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 0.32453 0.67547 0.25000 1.00000
  Sc2 Sc 0.67547 0.32453 0.25000 1.00000
  Sc3 Sc 0.67547 0.32453 0.75000 1.00000
  Sc4 Sc 0.32453 0.67547 0.75000 1.00000
  Sc5 Sc 0.00000 0.00000 0.75000 1.00000
  Sc6 Sc 0.00000 0.00000 0.25000 1.00000
  Ga1 Ga 0.66278 0.66610 0.50000 1.00000
  Ga2 Ga 0.66610 0.66278 0.00000 1.00000
  Ga3 Ga 0.33722 0.33390 0.50000 1.00000
  Ga4 Ga 0.33390 0.33722 0.00000 1.00000
  Ga5 Ga 0.33260 0.00241 0.00000 1.00000
  Ga6 Ga 0.00241 0.33260 0.50000 1.00000
  Ga7 Ga 0.66740 0.99759 0.00000 1.00000
  Ga8 Ga 0.99759 0.66740 0.50000 1.00000
  Rh1 Rh 0.31976 0.00261 0.50000 1.00000
  Rh2 Rh 0.00261 0.31976 0.00000 1.00000
  Rh3 Rh 0.68024 0.99739 0.50000 1.00000
  Rh4 Rh 0.99739 0.68024 0.00000 1.00000
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