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La4SmIn2

Alexandria ALEX

Alex-ID: agm003449261 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La4SmIn2
Alex-ID
agm003449261
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.88
ų
Cell a
6.0763
Å
Cell b
6.0763
Å
Cell c
7.8118
Å
α angle
112.89
°
β angle
112.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4SmIn2
La
4.00 · 57.1%
Sm
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3614
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-29.7115
eV
Raw total energy
-29.7115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0977
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C4_929_spg139

Decomposition

LaSm5In2 La4SmIn3 La3In

Computed at

2022-02-17 18:30:34.806990

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: agm003449261).

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 agm003449261
data_agm003449261
_cell_length_a     6.07630
_cell_length_b     6.07630
_cell_length_c     7.81183
_cell_angle_alpha  112.88711
_cell_angle_beta   112.88711
_cell_angle_gamma  90.00000
_cell_volume       240.87964
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.62162 0.62162 0.24323 1.00000
  In2 In 0.37838 0.37838 0.75677 1.00000
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