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La3In2

Alexandria ALEX

Alex-ID: agm005507828 · Space group: Fdd2 (#43)

Basic Information

Formula
La3In2
Alex-ID
agm005507828
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
318.41
ų
Cell a
10.1625
Å
Cell b
8.9400
Å
Cell c
6.6965
Å
α angle
79.66
°
β angle
59.93
°
γ angle
40.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In2
La
6.00 · 60.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-44.1424
eV
Raw total energy
-44.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
11.2819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

LaIn La5In3

Computed at

2023-03-20 07:41:00.708460

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: agm005507828).

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 agm005507828
data_agm005507828
_cell_length_a     10.16252
_cell_length_b     8.93998
_cell_length_c     6.69650
_cell_angle_alpha  79.66064
_cell_angle_beta   59.93028
_cell_angle_gamma  40.40908
_cell_volume       318.40534
_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 0.72915 0.46776 0.37384 1.00000
  La2 La 0.42925 0.37384 0.46776 1.00000
  La3 La 0.78224 0.52085 0.82075 1.00000
  La4 La 0.87616 0.82075 0.52085 1.00000
  La5 La 0.08151 0.91849 0.91849 1.00000
  La6 La 0.33151 0.16849 0.16849 1.00000
  In1 In 0.20224 0.89071 0.34921 1.00000
  In2 In 0.55784 0.34921 0.89071 1.00000
  In3 In 0.35929 0.04776 0.69216 1.00000
  In4 In 0.90079 0.69216 0.04776 1.00000
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