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LaIn2

Alexandria ALEX

Alex-ID: agm005464097 · Space group: Cmcm (#63)

Basic Information

Formula
LaIn2
Alex-ID
agm005464097
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
172.15
ų
Cell a
7.5026
Å
Cell b
7.5026
Å
Cell c
4.9097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaIn2
La
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.3743
eV/atom
Corrected total energy
-23.1793
eV
Raw total energy
-23.1793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
5.3582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1928_spg63

Decomposition

LaIn3 La3In5

Computed at

2023-03-20 22:10:02.327230

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: agm005464097).

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 agm005464097
data_agm005464097
_cell_length_a     7.50261
_cell_length_b     7.50261
_cell_length_c     4.90975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.47181
_cell_volume       172.14782
_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 0.09636 0.90364 0.75000 1.00000
  La2 La 0.90364 0.09636 0.25000 1.00000
  In1 In 0.74827 0.25173 0.75000 1.00000
  In2 In 0.41675 0.58325 0.75000 1.00000
  In3 In 0.25173 0.74827 0.25000 1.00000
  In4 In 0.58325 0.41675 0.25000 1.00000
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