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La5(YIn2)2

Alexandria ALEX

Alex-ID: agm005683666 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La5(YIn2)2
Alex-ID
agm005683666
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
337.48
ų
Cell a
3.4436
Å
Cell b
8.9763
Å
Cell c
10.9648
Å
α angle
84.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(YIn2)2
La
5.00 · 45.5%
Y
2.00 · 18.2%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.3188
eV/atom
Corrected total energy
-52.1490
eV
Raw total energy
-52.1490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
14.0272
Total magnetisation
0.3205
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

La3In Y2In La4YIn3

Computed at

2023-06-22 17:34:26.151925

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: agm005683666).

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 agm005683666
data_agm005683666
_cell_length_a     3.44359
_cell_length_b     8.97633
_cell_length_c     10.96482
_cell_angle_alpha  84.69668
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       337.48047
_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 1.00000 0.45971 0.33753 1.00000
  La2 La 1.00000 0.84353 0.13828 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.15647 0.86172 1.00000
  La5 La 0.00000 0.54029 0.66247 1.00000
  Y1 Y 1.00000 0.92298 0.63840 1.00000
  Y2 Y 0.00000 0.07702 0.36160 1.00000
  In1 In 0.50000 0.23858 0.57460 1.00000
  In2 In 0.50000 0.80059 0.87087 1.00000
  In3 In 0.50000 0.76142 0.42540 1.00000
  In4 In 0.50000 0.19941 0.12913 1.00000
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