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Pr5In3

Alexandria ALEX

Alex-ID: agm009727282 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pr5In3
Alex-ID
agm009727282
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
246.83
ų
Cell a
5.0835
Å
Cell b
5.0835
Å
Cell c
9.5513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5In3
Pr
5.00 · 62.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.3434
eV/atom
Corrected total energy
-34.9756
eV
Raw total energy
-34.9756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4251
Total magnetisation
0.8578
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Pr3In PrIn

Computed at

2024-05-09 22:45:37.833598

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: agm009727282).

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 agm009727282
data_agm009727282
_cell_length_a     5.08353
_cell_length_b     5.08353
_cell_length_c     9.55130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.82735
_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 0.00000 0.50000 0.73425 1.00000
  Pr2 Pr 0.00000 0.50000 0.26575 1.00000
  Pr3 Pr 0.50000 0.00000 0.73425 1.00000
  Pr4 Pr 0.50000 0.00000 0.26575 1.00000
  Pr5 Pr 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
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