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La2Sm

Alexandria ALEX

Alex-ID: agm010140931 · Space group: C2/m (#12)

Basic Information

Formula
La2Sm
Alex-ID
agm010140931
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.44
ų
Cell a
6.4158
Å
Cell b
6.4158
Å
Cell c
7.3353
Å
α angle
73.18
°
β angle
73.18
°
γ angle
48.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm
La
4.00 · 66.7%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-29.0555
eV
Raw total energy
-29.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.5632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_899_spg2

Decomposition

La5Sm LaSm

Computed at

2024-05-04 09:37:59.476373

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: agm010140931).

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 agm010140931
data_agm010140931
_cell_length_a     6.41580
_cell_length_b     6.41580
_cell_length_c     7.33527
_cell_angle_alpha  73.18011
_cell_angle_beta   73.18011
_cell_angle_gamma  48.49673
_cell_volume       214.43702
_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 0.83258 0.83258 0.08351 1.00000
  La2 La 0.50141 0.50141 0.74923 1.00000
  La3 La 0.49859 0.49859 0.25077 1.00000
  La4 La 0.16742 0.16742 0.91649 1.00000
  Sm1 Sm 0.16593 0.16593 0.41732 1.00000
  Sm2 Sm 0.83407 0.83407 0.58268 1.00000
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