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La2Sm5In4

Alexandria ALEX

Alex-ID: agm005678252 · Space group: P2/m (#10)

Basic Information

Formula
La2Sm5In4
Alex-ID
agm005678252
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
330.53
ų
Cell a
3.4996
Å
Cell b
8.7812
Å
Cell c
10.8157
Å
α angle
83.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm5In4
La
2.00 · 18.2%
Sm
5.00 · 45.5%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.2681
eV/atom
Corrected total energy
-47.5004
eV
Raw total energy
-47.5004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2208
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Sm2In LaSm3In4 La4SmIn3

Computed at

2023-06-21 16:08:52.801494

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: agm005678252).

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 agm005678252
data_agm005678252
_cell_length_a     3.49960
_cell_length_b     8.78119
_cell_length_c     10.81568
_cell_angle_alpha  83.96295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.53005
_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 0.92028 0.63516 1.00000
  La2 La 0.00000 0.07972 0.36484 1.00000
  Sm1 Sm 0.00000 0.45617 0.33180 1.00000
  Sm2 Sm 0.00000 0.83872 0.14365 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.16128 0.85635 1.00000
  Sm5 Sm 0.00000 0.54383 0.66820 1.00000
  In1 In 0.50000 0.25733 0.57991 1.00000
  In2 In 0.50000 0.80127 0.88650 1.00000
  In3 In 0.50000 0.74267 0.42009 1.00000
  In4 In 0.50000 0.19873 0.11350 1.00000
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