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La3Sm2

Alexandria ALEX

Alex-ID: agm005218213 · Space group: R-3c (#167)

Basic Information

Formula
La3Sm2
Alex-ID
agm005218213
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
375.94
ų
Cell a
7.0214
Å
Cell b
7.0214
Å
Cell c
9.6935
Å
α angle
68.77
°
β angle
68.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sm2
Sm
4.00 · 40.0%
La
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
0.2434
eV/atom
Corrected total energy
-46.0251
eV
Raw total energy
-46.0251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_774_spg15

Decomposition

La5Sm LaSm

Computed at

2022-09-22 08:16:26

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: agm005218213).

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 agm005218213
data_agm005218213
_cell_length_a     7.02138
_cell_length_b     7.02138
_cell_length_c     9.69354
_cell_angle_alpha  68.76659
_cell_angle_beta   68.76659
_cell_angle_gamma  60.00000
_cell_volume       375.93673
_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
  Sm1 Sm 0.80977 0.80977 0.57070 1.00000
  Sm2 Sm 0.30977 0.30977 0.07070 1.00000
  Sm3 Sm 0.19023 0.19023 0.42930 1.00000
  Sm4 Sm 0.69023 0.69023 0.92930 1.00000
  La1 La 0.22348 0.75000 0.75000 1.00000
  La2 La 0.75000 0.27652 0.75000 1.00000
  La3 La 0.27652 0.22348 0.75000 1.00000
  La4 La 0.25000 0.72348 0.25000 1.00000
  La5 La 0.72348 0.77652 0.25000 1.00000
  La6 La 0.77652 0.25000 0.25000 1.00000
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