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La5Sm3

Alexandria ALEX

Alex-ID: agm012012225 · Space group: C2/m (#12)

Basic Information

Formula
La5Sm3
Alex-ID
agm012012225
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.58
ų
Cell a
12.5011
Å
Cell b
12.5011
Å
Cell c
6.4387
Å
α angle
74.97
°
β angle
105.03
°
γ angle
162.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm3
La
5.00 · 62.5%
Sm
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-38.7889
eV
Raw total energy
-38.7889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
10.4104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1719_spg10

Decomposition

La5Sm LaSm

Computed at

2025-02-27 10:55:51

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: agm012012225).

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 agm012012225
data_agm012012225
_cell_length_a     12.50110
_cell_length_b     12.50110
_cell_length_c     6.43865
_cell_angle_alpha  74.97478
_cell_angle_beta   105.02522
_cell_angle_gamma  162.83436
_cell_volume       286.58127
_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 0.37526 0.62474 0.71293 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.62474 0.37526 0.28707 1.00000
  La4 La 0.74878 0.25122 0.74980 1.00000
  La5 La 0.25122 0.74878 0.25020 1.00000
  Sm1 Sm 0.87553 0.12447 0.21072 1.00000
  Sm2 Sm 0.12447 0.87553 0.78928 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
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