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La6Sm

Alexandria ALEX

Alex-ID: agm015477973 · Space group: R3m (#160)

Basic Information

Formula
La6Sm
Alex-ID
agm015477973
Elements
2
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
257.08
ų
Cell a
20.8434
Å
Cell b
20.8434
Å
Cell c
20.8434
Å
α angle
10.42
°
β angle
10.42
°
γ angle
10.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sm
La
6.00 · 85.7%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-34.0160
eV
Raw total energy
-34.0160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

La5Sm La

Computed at

2025-06-21 07:25:17

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: agm015477973).

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 agm015477973
data_agm015477973
_cell_length_a     20.84338
_cell_length_b     20.84338
_cell_length_c     20.84338
_cell_angle_alpha  10.41696
_cell_angle_beta   10.41696
_cell_angle_gamma  10.41696
_cell_volume       257.08425
_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 0.14369 0.14369 0.14369 1.00000
  La2 La 0.66790 0.66790 0.66790 1.00000
  La3 La 0.23948 0.23948 0.23948 1.00000
  La4 La 0.76132 0.76132 0.76132 1.00000
  La5 La 0.85826 0.85826 0.85826 1.00000
  La6 La 0.95353 0.95353 0.95353 1.00000
  Sm1 Sm 0.04808 0.04808 0.04808 1.00000
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