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LaPr2NdIn2

Alexandria ALEX

Alex-ID: agm044851865 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaPr2NdIn2
Alex-ID
agm044851865
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
385.23
ų
Cell a
5.4545
Å
Cell b
6.9561
Å
Cell c
10.1533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2NdIn2
La
2.00 · 16.7%
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-53.6560
eV
Raw total energy
-53.6560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
15.7316
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Pr2NdIn3 Pr5NdIn2 La4NdIn3 PrNd5In2

Computed at

2025-03-11 08:23:06

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: agm044851865).

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 agm044851865
data_agm044851865
_cell_length_a     5.45447
_cell_length_b     6.95610
_cell_length_c     10.15328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.23436
_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 0.01711 0.96084 1.00000
  La2 La 0.00000 0.51711 0.03916 1.00000
  Pr1 Pr 0.50000 0.97079 0.53975 1.00000
  Pr2 Pr 0.00000 0.69313 0.67347 1.00000
  Pr3 Pr 0.50000 0.47079 0.46025 1.00000
  Pr4 Pr 0.00000 0.19313 0.32653 1.00000
  Nd1 Nd 0.50000 0.78998 0.17523 1.00000
  Nd2 Nd 0.50000 0.28998 0.82477 1.00000
  In1 In 0.00000 0.71418 0.35086 1.00000
  In2 In 0.50000 0.76910 0.85142 1.00000
  In3 In 0.00000 0.21418 0.64914 1.00000
  In4 In 0.50000 0.26910 0.14858 1.00000
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