Pr3(Sn3Ir2)2

Alexandria ALEX

Alex-ID: agm008294985 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Pr3(Sn3Ir2)2

Alex-ID

agm008294985

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

610.25

Å³

Cell a

9.5565

Cell b

4.6682

Cell c

13.8908

α angle

90.00

β angle

100.01

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3(Sn3Ir2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0163

eV/atom

Formation energy

-0.6380

eV/atom

Corrected total energy

-164.2135

Raw total energy

-164.2135

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

16.1905

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

Pr2Sn5Ir3 PrSnIr

Computed at

2024-12-09 17:51:32

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: agm008294985).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294985
data_agm008294985
_cell_length_a     9.55650
_cell_length_b     4.66817
_cell_length_c     13.89081
_cell_angle_alpha  90.00000
_cell_angle_beta   100.00992
_cell_angle_gamma  90.00000
_cell_volume       610.25473
_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 0.26393 0.75000 0.05500 1.00000
  Pr2 Pr 0.09079 0.75000 0.31288 1.00000
  Pr3 Pr 0.73607 0.25000 0.94500 1.00000
  Pr4 Pr 0.90921 0.25000 0.68712 1.00000
  Pr5 Pr 0.43504 0.25000 0.69036 1.00000
  Pr6 Pr 0.56496 0.75000 0.30964 1.00000
  Sn1 Sn 0.07456 0.25000 0.93439 1.00000
  Sn2 Sn 0.62689 0.25000 0.49257 1.00000
  Sn3 Sn 0.39180 0.25000 0.93452 1.00000
  Sn4 Sn 0.19704 0.75000 0.78819 1.00000
  Sn5 Sn 0.80296 0.25000 0.21181 1.00000
  Sn6 Sn 0.30627 0.25000 0.22317 1.00000
  Sn7 Sn 0.37311 0.75000 0.50743 1.00000
  Sn8 Sn 0.69373 0.75000 0.77683 1.00000
  Sn9 Sn 0.87709 0.75000 0.49538 1.00000
  Sn10 Sn 0.60820 0.75000 0.06548 1.00000
  Sn11 Sn 0.12291 0.25000 0.50462 1.00000
  Sn12 Sn 0.92544 0.75000 0.06561 1.00000
  Ir1 Ir 0.85534 0.25000 0.40041 1.00000
  Ir2 Ir 0.47162 0.75000 0.87105 1.00000
  Ir3 Ir 0.34884 0.25000 0.41326 1.00000
  Ir4 Ir 0.52838 0.25000 0.12895 1.00000
  Ir5 Ir 0.14466 0.75000 0.59959 1.00000
  Ir6 Ir 0.65116 0.75000 0.58674 1.00000
  Ir7 Ir 0.03631 0.25000 0.12917 1.00000
  Ir8 Ir 0.96369 0.75000 0.87083 1.00000

Get direct link