Navigation

HEAS Data Platform · Materials Science Database

Sr2Ga3Rh2

Alexandria ALEX

Alex-ID: agm090543740 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ga3Rh2
Alex-ID
agm090543740
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.49
ų
Cell a
6.0617
Å
Cell b
6.0617
Å
Cell c
8.6684
Å
α angle
51.45
°
β angle
128.55
°
γ angle
134.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga3Rh2
Sr
2.00 · 28.6%
Ga
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.5749
eV/atom
Corrected total energy
-31.1942
eV
Raw total energy
-31.1942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_146_spg69

Decomposition

SrGaRh Sr(GaRh)2 SrGa2

Computed at

2025-05-02 09:32:53

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: agm090543740).

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 agm090543740
data_agm090543740
_cell_length_a     6.06170
_cell_length_b     6.06170
_cell_length_c     8.66843
_cell_angle_alpha  51.44689
_cell_angle_beta   128.55311
_cell_angle_gamma  134.90189
_cell_volume       166.49362
_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 0.27926 0.72074 0.21958 1.00000
  Sr2 Sr 0.72074 0.27926 0.78042 1.00000
  Ga1 Ga 0.06211 0.93789 0.38070 1.00000
  Ga2 Ga 0.93789 0.06211 0.61930 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.36559 0.63441 0.64390 1.00000
  Rh2 Rh 0.63441 0.36559 0.35610 1.00000
Get direct link