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LaNd5In2

Alexandria ALEX

Alex-ID: agm040708680 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LaNd5In2
Alex-ID
agm040708680
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.90
ų
Cell a
7.0589
Å
Cell b
7.0589
Å
Cell c
7.0589
Å
α angle
119.68
°
β angle
119.68
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd5In2
La
1.00 · 12.5%
Nd
5.00 · 62.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-36.5305
eV
Raw total energy
-36.5305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

LaNd5In2

Computed at

2025-03-11 08:03:39

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: agm040708680).

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 agm040708680
data_agm040708680
_cell_length_a     7.05889
_cell_length_b     7.05889
_cell_length_c     7.05889
_cell_angle_alpha  119.67995
_cell_angle_beta   119.67995
_cell_angle_gamma  90.55524
_cell_volume       249.90129
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
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