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LaNdIn

Alexandria ALEX

Alex-ID: agm070463533 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LaNdIn
Alex-ID
agm070463533
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
190.33
ų
Cell a
5.6045
Å
Cell b
5.6045
Å
Cell c
6.9970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdIn
La
2.00 · 33.3%
Nd
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.3408
eV/atom
Corrected total energy
-26.9838
eV
Raw total energy
-26.9838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7852
Total magnetisation
0.6369
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

LaNd5In2 La4NdIn3 NdIn

Computed at

2024-07-21 11:44:12.662850

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: agm070463533).

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 agm070463533
data_agm070463533
_cell_length_a     5.60447
_cell_length_b     5.60447
_cell_length_c     6.99699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.33151
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.66667 0.33333 0.75000 1.00000
  Nd2 Nd 0.33333 0.66667 0.25000 1.00000
  In1 In 0.33333 0.66667 0.75000 1.00000
  In2 In 0.66667 0.33333 0.25000 1.00000
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