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ScGaRh4

Alexandria ALEX

Alex-ID: agm005873776 · Space group: C2/m (#12)

Basic Information

Formula
ScGaRh4
Alex-ID
agm005873776
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.43
ų
Cell a
3.0623
Å
Cell b
5.3543
Å
Cell c
6.8011
Å
α angle
113.47
°
β angle
76.99
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGaRh4
Sc
1.00 · 16.7%
Ga
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
-0.4706
eV/atom
Corrected total energy
-41.5901
eV
Raw total energy
-41.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
8.9866
Total magnetisation
-0.0120
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

ScGa3Rh4 ScRh7 ScGaRh2

Computed at

2023-07-31 06:39:10.965138

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: agm005873776).

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 agm005873776
data_agm005873776
_cell_length_a     3.06229
_cell_length_b     5.35431
_cell_length_c     6.80107
_cell_angle_alpha  113.47205
_cell_angle_beta   76.98927
_cell_angle_gamma  73.38343
_cell_volume       90.42969
_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 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.84696 0.48978 0.81630 1.00000
  Rh2 Rh 0.30507 0.04317 0.34668 1.00000
  Rh3 Rh 0.15304 0.51022 0.18370 1.00000
  Rh4 Rh 0.69493 0.95683 0.65332 1.00000
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