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LaPr3(InPd2)4

Alexandria ALEX

Alex-ID: agm063137944 · Space group: R-3m (#166)

Basic Information

Formula
LaPr3(InPd2)4
Alex-ID
agm063137944
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.97
ų
Cell a
18.8871
Å
Cell b
18.8871
Å
Cell c
18.8871
Å
α angle
14.24
°
β angle
14.24
°
γ angle
14.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr3(InPd2)4
La
1.00 · 6.3%
Pr
3.00 · 18.8%
In
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.7508
eV/atom
Corrected total energy
-83.9141
eV
Raw total energy
-83.9140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_18_spg12

Decomposition

LaInPd2 PrInPd2

Computed at

2025-02-28 16:49:52

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: agm063137944).

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 agm063137944
data_agm063137944
_cell_length_a     18.88713
_cell_length_b     18.88713
_cell_length_c     18.88713
_cell_angle_alpha  14.24196
_cell_angle_beta   14.24196
_cell_angle_gamma  14.24196
_cell_volume       354.96860
_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 0.50000 1.00000
  Pr1 Pr 0.74963 0.74963 0.74963 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.25037 0.25037 0.25037 1.00000
  In1 In 0.62521 0.62521 0.62521 1.00000
  In2 In 0.37479 0.37479 0.37479 1.00000
  In3 In 0.87606 0.87606 0.87606 1.00000
  In4 In 0.12394 0.12394 0.12394 1.00000
  Pd1 Pd 0.94597 0.94597 0.94597 1.00000
  Pd2 Pd 0.69556 0.69556 0.69556 1.00000
  Pd3 Pd 0.19627 0.19627 0.19627 1.00000
  Pd4 Pd 0.44567 0.44567 0.44567 1.00000
  Pd5 Pd 0.55433 0.55433 0.55433 1.00000
  Pd6 Pd 0.30444 0.30444 0.30444 1.00000
  Pd7 Pd 0.80373 0.80373 0.80373 1.00000
  Pd8 Pd 0.05403 0.05403 0.05403 1.00000
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