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La2PrDyIn4

Alexandria ALEX

Alex-ID: agm017261456 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2PrDyIn4
Alex-ID
agm017261456
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.07
ų
Cell a
9.5564
Å
Cell b
9.5564
Å
Cell c
9.5564
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrDyIn4
La
2.00 · 25.0%
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.4775
eV/atom
Corrected total energy
-34.1411
eV
Raw total energy
-34.1411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LaPrIn2 LaDyIn2

Computed at

2025-07-01 01:44:39

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: agm017261456).

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 agm017261456
data_agm017261456
_cell_length_a     9.55642
_cell_length_b     9.55642
_cell_length_c     9.55642
_cell_angle_alpha  33.52136
_cell_angle_beta   33.52136
_cell_angle_gamma  33.52136
_cell_volume       237.06724
_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 0.24888 0.24888 0.24888 1.00000
  La2 La 0.75112 0.75112 0.75112 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  In1 In 0.87393 0.87393 0.87393 1.00000
  In2 In 0.62363 0.62363 0.62363 1.00000
  In3 In 0.12607 0.12607 0.12607 1.00000
  In4 In 0.37637 0.37637 0.37637 1.00000
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