Navigation

HEAS Data Platform · Materials Science Database

LaSm

Alexandria ALEX

Alex-ID: agm017352970 · Space group: P2/m (#10)

Basic Information

Formula
LaSm
Alex-ID
agm017352970
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
424.16
ų
Cell a
7.3256
Å
Cell b
5.2372
Å
Cell c
11.0559
Å
α angle
90.00
°
β angle
89.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm
La
6.00 · 50.0%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-57.6564
eV
Raw total energy
-57.6564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
20.6019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_12160_spg10

Decomposition

LaSm

Computed at

2025-04-15 06:38:45

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: agm017352970).

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 agm017352970
data_agm017352970
_cell_length_a     7.32565
_cell_length_b     5.23722
_cell_length_c     11.05587
_cell_angle_alpha  90.00000
_cell_angle_beta   89.66414
_cell_angle_gamma  90.00000
_cell_volume       424.16236
_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 0.25151 0.50000 0.83566 1.00000
  La2 La 0.74849 0.50000 0.16434 1.00000
  La3 La 0.75117 0.50000 0.50131 1.00000
  La4 La 0.99926 0.00000 0.33057 1.00000
  La5 La 0.24883 0.50000 0.49869 1.00000
  La6 La 0.00074 0.00000 0.66943 1.00000
  Sm1 Sm 0.49868 0.00000 0.66817 1.00000
  Sm2 Sm 0.25216 0.50000 0.16602 1.00000
  Sm3 Sm 0.74784 0.50000 0.83398 1.00000
  Sm4 Sm 0.50132 0.00000 0.33183 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.50000 0.00000 0.00000 1.00000
Get direct link