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La3(NdIn)2

Alexandria ALEX

Alex-ID: agm005555005 · Space group: C2/m (#12)

Basic Information

Formula
La3(NdIn)2
Alex-ID
agm005555005
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.04
ų
Cell a
5.8242
Å
Cell b
5.3586
Å
Cell c
12.2215
Å
α angle
123.34
°
β angle
90.00
°
γ angle
122.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdIn)2
La
3.00 · 42.9%
Nd
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-30.7868
eV
Raw total energy
-30.7868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4843
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_755_spg12

Decomposition

LaNd5In2 La4NdIn3 La3In

Computed at

2023-06-07 06:01:03.041846

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: agm005555005).

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 agm005555005
data_agm005555005
_cell_length_a     5.82418
_cell_length_b     5.35862
_cell_length_c     12.22145
_cell_angle_alpha  123.33520
_cell_angle_beta   90.00013
_cell_angle_gamma  122.91810
_cell_volume       242.04252
_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 0.00000 0.00000 1.00000
  La2 La 0.57890 0.15779 0.39800 1.00000
  La3 La 0.42110 0.84221 0.60200 1.00000
  Nd1 Nd 0.94610 0.89221 0.82771 1.00000
  Nd2 Nd 0.05390 0.10779 0.17229 1.00000
  In1 In 0.87732 0.75464 0.34063 1.00000
  In2 In 0.12268 0.24536 0.65937 1.00000
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