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La12YIn3

Alexandria ALEX

Alex-ID: agm005879908 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La12YIn3
Alex-ID
agm005879908
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
533.12
ų
Cell a
5.0862
Å
Cell b
5.0862
Å
Cell c
20.6085
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12YIn3
La
12.00 · 75.0%
Y
1.00 · 6.3%
In
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-77.2473
eV
Raw total energy
-77.2473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3510
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

La7Y La3In LaY2

Computed at

2023-07-24 03:51:09.242697

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: agm005879908).

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 agm005879908
data_agm005879908
_cell_length_a     5.08616
_cell_length_b     5.08616
_cell_length_c     20.60850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.12191
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.25477 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.74523 1.00000
  La5 La 0.50000 0.00000 0.13078 1.00000
  La6 La 0.50000 0.00000 0.37702 1.00000
  La7 La 0.50000 0.00000 0.62298 1.00000
  La8 La 0.50000 0.00000 0.86922 1.00000
  La9 La 0.00000 0.50000 0.13078 1.00000
  La10 La 0.00000 0.50000 0.37702 1.00000
  La11 La 0.00000 0.50000 0.62298 1.00000
  La12 La 0.00000 0.50000 0.86922 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.25496 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.74504 1.00000
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