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Sr4GaRh

Alexandria ALEX

Alex-ID: agm005807378 · Space group: C2/c (#15)

Basic Information

Formula
Sr4GaRh
Alex-ID
agm005807378
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
423.36
ų
Cell a
6.7997
Å
Cell b
8.7563
Å
Cell c
8.7563
Å
α angle
111.68
°
β angle
105.84
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4GaRh
Sr
8.00 · 66.7%
Ga
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.2487
eV/atom
Corrected total energy
-37.2623
eV
Raw total energy
-37.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
6.3344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Sr2GaRh Sr8Rh Sr8Ga7

Computed at

2023-07-28 10:42:38.900255

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: agm005807378).

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 agm005807378
data_agm005807378
_cell_length_a     6.79966
_cell_length_b     8.75634
_cell_length_c     8.75634
_cell_angle_alpha  111.67872
_cell_angle_beta   105.84340
_cell_angle_gamma  105.84339
_cell_volume       423.36006
_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 0.79382 0.64696 0.77391 1.00000
  Sr2 Sr 0.07970 0.94805 0.28874 1.00000
  Sr3 Sr 0.70618 0.22609 0.35304 1.00000
  Sr4 Sr 0.42030 0.71126 0.05195 1.00000
  Sr5 Sr 0.57970 0.28874 0.94805 1.00000
  Sr6 Sr 0.29382 0.77391 0.64696 1.00000
  Sr7 Sr 0.92030 0.05195 0.71126 1.00000
  Sr8 Sr 0.20618 0.35304 0.22609 1.00000
  Ga1 Ga 0.75000 0.63487 0.36513 1.00000
  Ga2 Ga 0.25000 0.36513 0.63487 1.00000
  Rh1 Rh 0.25000 0.99813 0.00187 1.00000
  Rh2 Rh 0.75000 0.00187 0.99813 1.00000
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