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LaPr(NdIn2)2

Alexandria ALEX

Alex-ID: agm040903463 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaPr(NdIn2)2
Alex-ID
agm040903463
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
475.99
ų
Cell a
7.8079
Å
Cell b
7.8079
Å
Cell c
7.8078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr(NdIn2)2
La
2.00 · 12.5%
Pr
2.00 · 12.5%
Nd
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4832
eV/atom
Corrected total energy
-68.3999
eV
Raw total energy
-68.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.4776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PrNd2In3 LaNdIn2 Pr2NdIn3

Computed at

2024-12-19 04:21:36

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: agm040903463).

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 agm040903463
data_agm040903463
_cell_length_a     7.80786
_cell_length_b     7.80786
_cell_length_c     7.80783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.98560
_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 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.25439 0.25439 0.24853 1.00000
  In2 In 0.25439 0.25439 0.75147 1.00000
  In3 In 0.74561 0.74561 0.24853 1.00000
  In4 In 0.74561 0.74561 0.75147 1.00000
  In5 In 0.74561 0.25439 0.24853 1.00000
  In6 In 0.25439 0.74561 0.24853 1.00000
  In7 In 0.74561 0.25439 0.75147 1.00000
  In8 In 0.25439 0.74561 0.75147 1.00000
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