Navigation

HEAS Data Platform · Materials Science Database

Sr3La(AlCu2)4

Alexandria ALEX

Alex-ID: agm057516013 · Space group: C2/m (#12)

Basic Information

Formula
Sr3La(AlCu2)4
Alex-ID
agm057516013
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.79
ų
Cell a
5.8502
Å
Cell b
5.8502
Å
Cell c
14.8336
Å
α angle
77.78
°
β angle
102.22
°
γ angle
136.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La(AlCu2)4
Sr
3.00 · 18.8%
La
1.00 · 6.3%
Al
4.00 · 25.0%
Cu
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-61.9163
eV
Raw total energy
-61.9162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_59_spg2

Decomposition

La2Al11Cu15 SrCu La2(AlCu)5

Computed at

2024-12-15 10:58:07

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: agm057516013).

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 agm057516013
data_agm057516013
_cell_length_a     5.85018
_cell_length_b     5.85018
_cell_length_c     14.83355
_cell_angle_alpha  77.78045
_cell_angle_beta   102.21955
_cell_angle_gamma  136.89780
_cell_volume       337.79134
_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 0.49435 0.50565 0.74783 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.50565 0.49435 0.25217 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.24681 0.75319 0.87415 1.00000
  Al2 Al 0.75319 0.24681 0.12585 1.00000
  Al3 Al 0.25924 0.74076 0.37730 1.00000
  Al4 Al 0.74076 0.25924 0.62270 1.00000
  Cu1 Cu 0.71483 0.28517 0.95263 1.00000
  Cu2 Cu 0.22072 0.77928 0.20397 1.00000
  Cu3 Cu 0.71014 0.28986 0.45137 1.00000
  Cu4 Cu 0.20852 0.79148 0.70033 1.00000
  Cu5 Cu 0.28517 0.71483 0.04737 1.00000
  Cu6 Cu 0.79148 0.20852 0.29967 1.00000
  Cu7 Cu 0.28986 0.71014 0.54863 1.00000
  Cu8 Cu 0.77928 0.22072 0.79603 1.00000
Get direct link