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LaSm5In6

Alexandria ALEX

Alex-ID: agm006115622 · Space group: Immm (#71)

Basic Information

Formula
LaSm5In6
Alex-ID
agm006115622
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.69
ų
Cell a
5.4554
Å
Cell b
7.6709
Å
Cell c
9.4264
Å
α angle
114.01
°
β angle
106.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5In6
In
6.00 · 50.0%
Sm
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.4770
eV/atom
Corrected total energy
-50.8867
eV
Raw total energy
-50.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

LaSm3In4 SmIn

Computed at

2023-08-28 19:15:59.154193

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: agm006115622).

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 agm006115622
data_agm006115622
_cell_length_a     5.45540
_cell_length_b     7.67091
_cell_length_c     9.42644
_cell_angle_alpha  114.00620
_cell_angle_beta   106.40757
_cell_angle_gamma  90.00321
_cell_volume       342.69179
_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
  In1 In 0.83052 0.57433 0.66094 1.00000
  In2 In 0.83046 0.08653 0.66097 1.00000
  In3 In 0.50005 0.73771 0.99997 1.00000
  In4 In 0.49995 0.26229 0.00003 1.00000
  In5 In 0.16954 0.91347 0.33903 1.00000
  In6 In 0.16948 0.42567 0.33906 1.00000
  Sm1 Sm 0.66215 0.16212 0.32425 1.00000
  Sm2 Sm 0.33099 0.33114 0.66233 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.66901 0.66886 0.33767 1.00000
  Sm5 Sm 0.33785 0.83788 0.67575 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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