Navigation

HEAS Data Platform · Materials Science Database

ScGaRh5

Alexandria ALEX

Alex-ID: agm005803903 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ScGaRh5
Alex-ID
agm005803903
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
109.55
ų
Cell a
4.1088
Å
Cell b
4.1088
Å
Cell c
6.4893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGaRh5
Sc
1.00 · 14.3%
Ga
1.00 · 14.3%
Rh
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-48.6893
eV
Raw total energy
-48.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

ScGa3Rh4 ScRh7 ScGaRh2

Computed at

2023-07-15 01:47:44.161158

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: agm005803903).

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 agm005803903
data_agm005803903
_cell_length_a     4.10876
_cell_length_b     4.10878
_cell_length_c     6.48929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.55205
_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 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.77824 1.00000
  Rh2 Rh 0.00000 0.50000 0.22176 1.00000
  Rh3 Rh 0.50000 0.00000 0.77824 1.00000
  Rh4 Rh 0.50000 0.00000 0.22176 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link