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Pr4Al2In

Alexandria ALEX

Alex-ID: agm006019052 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Al2In
Alex-ID
agm006019052
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.61
ų
Cell a
5.3211
Å
Cell b
5.3211
Å
Cell c
9.1220
Å
α angle
73.04
°
β angle
73.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Al2In
Pr
4.00 · 57.1%
Al
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-31.1187
eV
Raw total energy
-31.1187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Pr3In PrAl PrIn

Computed at

2023-08-28 15:12:09

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: agm006019052).

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 agm006019052
data_agm006019052
_cell_length_a     5.32111
_cell_length_b     5.32111
_cell_length_c     9.12204
_cell_angle_alpha  73.04250
_cell_angle_beta   73.04251
_cell_angle_gamma  60.00001
_cell_volume       210.61337
_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
  Pr1 Pr 0.86908 0.86908 0.39276 1.00000
  Pr2 Pr 0.13092 0.13092 0.60724 1.00000
  Pr3 Pr 0.61624 0.61624 0.15128 1.00000
  Pr4 Pr 0.38376 0.38376 0.84872 1.00000
  Al1 Al 0.74680 0.74680 0.75959 1.00000
  Al2 Al 0.25320 0.25320 0.24041 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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