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La5(SmIn)2

Alexandria ALEX

Alex-ID: agm009603854 · Space group: C2/m (#12)

Basic Information

Formula
La5(SmIn)2
Alex-ID
agm009603854
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.70
ų
Cell a
4.8508
Å
Cell b
8.2723
Å
Cell c
9.5095
Å
α angle
126.07
°
β angle
104.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(SmIn)2
La
5.00 · 55.6%
Sm
2.00 · 22.2%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-41.5123
eV
Raw total energy
-41.5123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_613_spg2

Decomposition

LaSm5In2 La3In Sm

Computed at

2024-04-17 22:42:26.500403

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: agm009603854).

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 agm009603854
data_agm009603854
_cell_length_a     4.85081
_cell_length_b     8.27231
_cell_length_c     9.50950
_cell_angle_alpha  126.07019
_cell_angle_beta   104.76477
_cell_angle_gamma  90.00274
_cell_volume       292.70313
_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 0.67345 0.34527 0.34632 1.00000
  La2 La 0.32655 0.65473 0.65368 1.00000
  La3 La 0.22320 0.09956 0.44697 1.00000
  La4 La 0.77680 0.90044 0.55303 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.90120 0.44941 0.80319 1.00000
  Sm2 Sm 0.09880 0.55059 0.19681 1.00000
  In1 In 0.44542 0.21994 0.89070 1.00000
  In2 In 0.55458 0.78006 0.10930 1.00000
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