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La6Sm

Alexandria ALEX

Alex-ID: agm012134010 · Space group: P-1 (#2)

Basic Information

Formula
La6Sm
Alex-ID
agm012134010
Elements
2
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
506.54
ų
Cell a
6.4410
Å
Cell b
7.4085
Å
Cell c
11.7386
Å
α angle
71.78
°
β angle
79.38
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sm
La
12.00 · 85.7%
Sm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-68.4142
eV
Raw total energy
-68.4142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
27.3406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_390_spg2

Decomposition

La5Sm La

Computed at

2025-03-11 13:20:26

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: agm012134010).

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 agm012134010
data_agm012134010
_cell_length_a     6.44097
_cell_length_b     7.40849
_cell_length_c     11.73861
_cell_angle_alpha  71.78093
_cell_angle_beta   79.38413
_cell_angle_gamma  73.16306
_cell_volume       506.54314
_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 0.57278 0.42923 0.35687 1.00000
  La2 La 0.28641 0.71280 0.92812 1.00000
  La3 La 0.28523 0.21368 0.92977 1.00000
  La4 La 0.42722 0.57077 0.64313 1.00000
  La5 La 0.57147 0.92870 0.35622 1.00000
  La6 La 0.85875 0.14319 0.78576 1.00000
  La7 La 0.71477 0.78632 0.07023 1.00000
  La8 La 0.00000 0.00000 0.50000 1.00000
  La9 La 0.00000 0.50000 0.50000 1.00000
  La10 La 0.71359 0.28720 0.07188 1.00000
  La11 La 0.14125 0.85681 0.21424 1.00000
  La12 La 0.42853 0.07130 0.64378 1.00000
  Sm1 Sm 0.14359 0.35647 0.21499 1.00000
  Sm2 Sm 0.85641 0.64353 0.78501 1.00000
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