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LaSm11

Alexandria ALEX

Alex-ID: agm014596007 · Space group: P-31m (#162)

Basic Information

Formula
LaSm11
Alex-ID
agm014596007
Elements
2
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
408.85
ų
Cell a
6.3307
Å
Cell b
6.3307
Å
Cell c
11.7796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm11
La
1.00 · 8.3%
Sm
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-56.8266
eV
Raw total energy
-56.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.4406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_67_spg162

Decomposition

La3Sm5 Sm

Computed at

2025-02-02 08:31:20

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: agm014596007).

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 agm014596007
data_agm014596007
_cell_length_a     6.33066
_cell_length_b     6.33066
_cell_length_c     11.77961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.84516
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.66667 0.33333 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.66667 0.33333 0.00000 1.00000
  Sm5 Sm 0.33333 0.66667 0.50000 1.00000
  Sm6 Sm 0.00000 0.33462 0.25104 1.00000
  Sm7 Sm 0.66538 0.00000 0.74896 1.00000
  Sm8 Sm 0.33462 0.33462 0.74896 1.00000
  Sm9 Sm 0.66538 0.66538 0.25104 1.00000
  Sm10 Sm 0.33462 0.00000 0.25104 1.00000
  Sm11 Sm 0.00000 0.66538 0.74896 1.00000
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