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SrLaRh3Au4

Alexandria ALEX

Alex-ID: agm085776748 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
SrLaRh3Au4
Alex-ID
agm085776748
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
192.65
ų
Cell a
5.4661
Å
Cell b
5.4661
Å
Cell c
7.4453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaRh3Au4
Sr
1.00 · 11.1%
La
1.00 · 11.1%
Rh
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1931
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-44.9245
eV
Raw total energy
-44.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.9838
Total magnetisation
0.3630
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

La2Rh3Au4 SrAu2 Rh

Computed at

2025-02-23 11:35:13

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: agm085776748).

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 agm085776748
data_agm085776748
_cell_length_a     5.46609
_cell_length_b     5.46609
_cell_length_c     7.44535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       192.64995
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.81440 1.00000
  Au2 Au 0.66667 0.33333 0.18560 1.00000
  Au3 Au 0.66667 0.33333 0.81440 1.00000
  Au4 Au 0.33333 0.66667 0.18560 1.00000
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