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Li4Sm3In4

Alexandria ALEX

Alex-ID: agm005696920 · Space group: Immm (#71)

Basic Information

Formula
Li4Sm3In4
Alex-ID
agm005696920
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
265.30
ų
Cell a
4.8663
Å
Cell b
7.1408
Å
Cell c
8.7725
Å
α angle
114.02
°
β angle
106.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Sm3In4
Li
4.00 · 36.4%
Sm
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.3009
eV/atom
Corrected total energy
-36.2143
eV
Raw total energy
-36.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

Li2Sm3In4 LiSmIn2 Li2SmIn

Computed at

2023-06-29 20:41:41.367457

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: agm005696920).

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 agm005696920
data_agm005696920
_cell_length_a     4.86630
_cell_length_b     7.14079
_cell_length_c     8.77254
_cell_angle_alpha  114.01628
_cell_angle_beta   106.10269
_cell_angle_gamma  90.00000
_cell_volume       265.30198
_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
  Li1 Li 0.32669 0.13952 0.65338 1.00000
  Li2 Li 0.67331 0.48614 0.34662 1.00000
  Li3 Li 0.67331 0.86048 0.34662 1.00000
  Li4 Li 0.32669 0.51386 0.65338 1.00000
  Sm1 Sm 0.12190 0.12190 0.24379 1.00000
  Sm2 Sm 0.87810 0.87810 0.75621 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  In1 In 0.21614 0.71614 0.43228 1.00000
  In2 In 0.78386 0.28386 0.56772 1.00000
  In3 In 0.50000 0.79496 0.00000 1.00000
  In4 In 0.50000 0.20504 1.00000 1.00000
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