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Pr6InSi2

Alexandria ALEX

Alex-ID: agm005696102 · Space group: Immm (#71)

Basic Information

Formula
Pr6InSi2
Alex-ID
agm005696102
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
542.28
ų
Cell a
8.9054
Å
Cell b
8.9054
Å
Cell c
8.9054
Å
α angle
106.48
°
β angle
109.70
°
γ angle
112.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6InSi2
Pr
12.00 · 66.7%
In
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-92.9922
eV
Raw total energy
-92.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
15.7143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pr6InSi2

Computed at

2023-07-09 13:44:38.218362

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: agm005696102).

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 agm005696102
data_agm005696102
_cell_length_a     8.90540
_cell_length_b     8.90540
_cell_length_c     8.90540
_cell_angle_alpha  106.48294
_cell_angle_beta   109.69517
_cell_angle_gamma  112.28750
_cell_volume       542.27878
_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 0.53860 0.72340 0.81519 1.00000
  Pr2 Pr 0.46140 0.27660 0.18481 1.00000
  Pr3 Pr 0.09179 0.27660 0.81519 1.00000
  Pr4 Pr 0.90821 0.72340 0.18481 1.00000
  Pr5 Pr 0.79428 0.75990 0.55418 1.00000
  Pr6 Pr 0.20572 0.24010 0.44582 1.00000
  Pr7 Pr 0.20572 0.75990 0.96563 1.00000
  Pr8 Pr 0.79428 0.24010 0.03437 1.00000
  Pr9 Pr 0.70582 0.38589 0.68007 1.00000
  Pr10 Pr 0.29418 0.61411 0.31993 1.00000
  Pr11 Pr 0.29418 0.97426 0.68007 1.00000
  Pr12 Pr 0.70582 0.02574 0.31993 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38839 0.88839 1.00000
  Si2 Si 0.50000 0.61161 0.11161 1.00000
  Si3 Si 0.62409 0.00000 0.62409 1.00000
  Si4 Si 0.37591 1.00000 0.37591 1.00000
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