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PrAlIn

Alexandria ALEX

Alex-ID: agm005604544 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrAlIn
Alex-ID
agm005604544
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
152.62
ų
Cell a
4.7956
Å
Cell b
6.1365
Å
Cell c
6.1365
Å
α angle
84.71
°
β angle
67.00
°
γ angle
67.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlIn
Pr
2.00 · 33.3%
Al
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.4442
eV/atom
Corrected total energy
-25.2632
eV
Raw total energy
-25.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
2.4742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Pr3In5 PrAl2 PrIn3

Computed at

2023-06-16 20:31:17.296404

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: agm005604544).

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 agm005604544
data_agm005604544
_cell_length_a     4.79555
_cell_length_b     6.13652
_cell_length_c     6.13652
_cell_angle_alpha  84.71322
_cell_angle_beta   66.99953
_cell_angle_gamma  66.99953
_cell_volume       152.62363
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.25000 0.42907 0.57093 1.00000
  Al2 Al 0.75000 0.57093 0.42907 1.00000
  In1 In 0.75000 0.90434 0.09566 1.00000
  In2 In 0.25000 0.09566 0.90434 1.00000
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