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LaSmAu

Alexandria ALEX

Alex-ID: agm005644392 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaSmAu
Alex-ID
agm005644392
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
184.62
ų
Cell a
4.9674
Å
Cell b
4.9674
Å
Cell c
7.4821
Å
α angle
90.10
°
β angle
90.10
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmAu
La
2.00 · 33.3%
Sm
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.5228
eV/atom
Corrected total energy
-28.9935
eV
Raw total energy
-28.9935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.3590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9432_spg129

Decomposition

La7Au3 Sm2Au LaAu

Computed at

2023-06-20 14:20:25.091044

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: agm005644392).

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 agm005644392
data_agm005644392
_cell_length_a     4.96737
_cell_length_b     4.96737
_cell_length_c     7.48209
_cell_angle_alpha  90.10254
_cell_angle_beta   90.10255
_cell_angle_gamma  90.02222
_cell_volume       184.61812
_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
  La1 La 0.74979 0.74979 0.61925 1.00000
  La2 La 0.25021 0.25021 0.38075 1.00000
  Sm1 Sm 0.25025 0.74975 0.00000 1.00000
  Sm2 Sm 0.74975 0.25025 1.00000 1.00000
  Au1 Au 0.24885 0.24885 0.77145 1.00000
  Au2 Au 0.75115 0.75115 0.22855 1.00000
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