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La2In

Alexandria ALEX

Alex-ID: agm005479035 · Space group: Imma (#74)

Basic Information

Formula
La2In
Alex-ID
agm005479035
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
205.26
ų
Cell a
12.5333
Å
Cell b
12.5333
Å
Cell c
12.5333
Å
α angle
163.14
°
β angle
158.92
°
γ angle
27.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2In
La
4.00 · 66.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-26.2815
eV
Raw total energy
-26.2815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.1909
Total magnetisation
1.0438
μB

Additional Information

Prototype ID

AB2_2352_spg74

Decomposition

La3In La5In3

Computed at

2023-03-21 08:10:15.008257

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: agm005479035).

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 agm005479035
data_agm005479035
_cell_length_a     12.53330
_cell_length_b     12.53330
_cell_length_c     12.53330
_cell_angle_alpha  163.14451
_cell_angle_beta   158.91803
_cell_angle_gamma  27.11344
_cell_volume       205.26374
_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 0.93549 0.18549 0.75000 1.00000
  La2 La 0.06451 0.81451 0.25000 1.00000
  La3 La 0.79861 0.04861 0.75000 1.00000
  La4 La 0.20139 0.95139 0.25000 1.00000
  In1 In 0.36289 0.61289 0.75000 1.00000
  In2 In 0.63711 0.38711 0.25000 1.00000
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