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SrLaRh

Alexandria ALEX

Alex-ID: agm005647915 · Space group: R-3m (#166)

Basic Information

Formula
SrLaRh
Alex-ID
agm005647915
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
212.43
ų
Cell a
4.2191
Å
Cell b
4.2162
Å
Cell c
14.0027
Å
α angle
81.37
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaRh
Sr
2.00 · 33.3%
La
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4450
eV/atom
Corrected total energy
-30.6070
eV
Raw total energy
-30.6070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1385
eV
DOS at Fermi level
2.6400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8468_spg166

Decomposition

LaRh Sr

Computed at

2023-06-19 13:50:33.466091

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: agm005647915).

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 agm005647915
data_agm005647915
_cell_length_a     4.21910
_cell_length_b     4.21623
_cell_length_c     14.00271
_cell_angle_alpha  81.37333
_cell_angle_beta   89.99413
_cell_angle_gamma  59.98725
_cell_volume       212.43211
_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 0.14383 0.58331 0.58136 1.00000
  Sr2 Sr 0.56877 0.73418 0.85188 1.00000
  La1 La 0.73262 0.40588 0.34685 1.00000
  La2 La 0.97999 0.91160 0.08639 1.00000
  Rh1 Rh 0.43169 0.00762 0.44474 1.00000
  Rh2 Rh 0.28092 0.30987 0.98850 1.00000
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