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La4In

Alexandria ALEX

Alex-ID: agm005543904 · Space group: I4/m (#87)

Basic Information

Formula
La4In
Alex-ID
agm005543904
Elements
2
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
332.33
ų
Cell a
6.2781
Å
Cell b
5.0000
Å
Cell c
12.5740
Å
α angle
113.36
°
β angle
80.81
°
γ angle
113.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4In
La
8.00 · 80.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.2349
eV/atom
Corrected total energy
-47.3076
eV
Raw total energy
-47.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
11.8635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_271_spg139

Decomposition

La3In La

Computed at

2023-05-29 20:07:45.974777

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: agm005543904).

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 agm005543904
data_agm005543904
_cell_length_a     6.27812
_cell_length_b     5.00003
_cell_length_c     12.57405
_cell_angle_alpha  113.35976
_cell_angle_beta   80.80722
_cell_angle_gamma  113.49024
_cell_volume       332.32648
_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 0.48364 0.48445 0.54270 1.00000
  La2 La 0.71474 0.89852 0.34197 1.00000
  La3 La 0.11602 0.71530 0.95722 1.00000
  La4 La 0.88518 0.30149 0.65807 1.00000
  La5 La 0.88616 0.30188 0.15799 1.00000
  La6 La 0.48395 0.48464 0.04268 1.00000
  La7 La 0.71396 0.89809 0.84195 1.00000
  La8 La 0.11625 0.71562 0.45740 1.00000
  In1 In 0.29969 0.09989 0.75006 1.00000
  In2 In 0.30043 0.10015 0.24996 1.00000
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