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La2CeSm6

Alexandria ALEX

Alex-ID: agm005683471 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2CeSm6
Alex-ID
agm005683471
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
307.62
ų
Cell a
9.1404
Å
Cell b
9.1404
Å
Cell c
6.7759
Å
α angle
47.65
°
β angle
47.65
°
γ angle
66.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeSm6
La
2.00 · 22.2%
Ce
1.00 · 11.1%
Sm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-43.4053
eV
Raw total energy
-43.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.8840
Total magnetisation
0.9687
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

La3Sm5 Sm Ce

Computed at

2023-07-14 14:36:42.917010

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: agm005683471).

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 agm005683471
data_agm005683471
_cell_length_a     9.14038
_cell_length_b     9.14038
_cell_length_c     6.77592
_cell_angle_alpha  47.65041
_cell_angle_beta   47.65041
_cell_angle_gamma  66.50890
_cell_volume       307.61906
_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 0.67291 0.67291 0.32665 1.00000
  La2 La 0.32709 0.32709 0.67335 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50020 0.83359 0.83212 1.00000
  Sm2 Sm 0.16641 0.49980 0.16788 1.00000
  Sm3 Sm 0.49980 0.16641 0.16788 1.00000
  Sm4 Sm 0.16590 0.83410 0.50000 1.00000
  Sm5 Sm 0.83359 0.50020 0.83212 1.00000
  Sm6 Sm 0.83410 0.16590 0.50000 1.00000
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