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PrIn2(SnIr)4

Alexandria ALEX

Alex-ID: agm020084138 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
PrIn2(SnIr)4
Alex-ID
agm020084138
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
243.40
ų
Cell a
6.9727
Å
Cell b
6.9727
Å
Cell c
6.9727
Å
α angle
118.94
°
β angle
118.94
°
γ angle
91.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrIn2(SnIr)4
Pr
1.00 · 9.1%
In
2.00 · 18.2%
Sn
4.00 · 36.4%
Ir
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-66.5239
eV
Raw total energy
-66.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

PrIn2(SnIr)4

Computed at

2024-09-04 11:55:09.663623

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: agm020084138).

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 agm020084138
data_agm020084138
_cell_length_a     6.97267
_cell_length_b     6.97267
_cell_length_c     6.97267
_cell_angle_alpha  118.94488
_cell_angle_beta   118.94488
_cell_angle_gamma  91.83745
_cell_volume       243.39514
_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
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.62612 0.97279 0.00000 1.00000
  Sn2 Sn 0.97279 0.62612 0.00000 1.00000
  Sn3 Sn 0.37388 0.37388 0.34667 1.00000
  Sn4 Sn 0.02721 0.02721 0.65333 1.00000
  Ir1 Ir 0.74196 0.74196 0.64569 1.00000
  Ir2 Ir 0.09627 0.09627 0.35431 1.00000
  Ir3 Ir 0.25804 0.90373 0.00000 1.00000
  Ir4 Ir 0.90373 0.25804 0.00000 1.00000
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