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La5Sm2In5

Alexandria ALEX

Alex-ID: agm005667423 · Space group: C2/m (#12)

Basic Information

Formula
La5Sm2In5
Alex-ID
agm005667423
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.52
ų
Cell a
4.5688
Å
Cell b
10.7647
Å
Cell c
8.1849
Å
α angle
100.23
°
β angle
73.79
°
γ angle
77.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sm2In5
La
5.00 · 41.7%
Sm
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.3738
eV/atom
Corrected total energy
-52.4179
eV
Raw total energy
-52.4179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
11.9451
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B5C5_49_spg12

Decomposition

La4SmIn3 LaSmIn2

Computed at

2023-06-19 01:13:33.025107

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: agm005667423).

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 agm005667423
data_agm005667423
_cell_length_a     4.56878
_cell_length_b     10.76472
_cell_length_c     8.18488
_cell_angle_alpha  100.23136
_cell_angle_beta   73.79355
_cell_angle_gamma  77.74805
_cell_volume       365.51506
_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 0.67932 0.24293 0.39843 1.00000
  La2 La 0.00306 0.24610 0.74779 1.00000
  La3 La 0.99694 0.75390 0.25221 1.00000
  La4 La 0.32068 0.75707 0.60157 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33149 0.51642 0.82060 1.00000
  Sm2 Sm 0.66851 0.48358 0.17940 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.66734 0.73727 0.92805 1.00000
  In3 In 0.32509 0.99664 0.35317 1.00000
  In4 In 0.67491 0.00336 0.64683 1.00000
  In5 In 0.33266 0.26273 0.07195 1.00000
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