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SrGa3CuRh

Alexandria ALEX

Alex-ID: agm005044892 · Space group: Cmcm (#63)

Basic Information

Formula
SrGa3CuRh
Alex-ID
agm005044892
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.18
ų
Cell a
6.2747
Å
Cell b
6.5150
Å
Cell c
6.9544
Å
α angle
117.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa3CuRh
Sr
2.00 · 16.7%
Ga
6.00 · 50.0%
Cu
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
-0.3094
eV/atom
Corrected total energy
-48.2909
eV
Raw total energy
-48.2909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

SrGa2 SrGa6Cu7 SrGa3Rh2 Cu

Computed at

2022-07-05 17:28:21.743586

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: agm005044892).

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 agm005044892
data_agm005044892
_cell_length_a     6.27473
_cell_length_b     6.51498
_cell_length_c     6.95438
_cell_angle_alpha  117.93102
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.17652
_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
  Sr1 Sr 0.75000 0.25467 0.50934 1.00000
  Sr2 Sr 0.25000 0.74533 0.49066 1.00000
  Ga1 Ga 0.25000 0.18825 0.37650 1.00000
  Ga2 Ga 0.00000 0.30040 1.00000 1.00000
  Ga3 Ga 0.50000 0.69960 0.00000 1.00000
  Ga4 Ga 0.50000 0.30040 1.00000 1.00000
  Ga5 Ga 0.00000 0.69960 0.00000 1.00000
  Ga6 Ga 0.75000 0.81175 0.62350 1.00000
  Cu1 Cu 0.25000 0.37800 0.75599 1.00000
  Cu2 Cu 0.75000 0.62200 0.24401 1.00000
  Rh1 Rh 0.25000 0.99870 0.99740 1.00000
  Rh2 Rh 0.75000 0.00130 0.00260 1.00000
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