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Pr8Sn2Ir

Alexandria ALEX

Alex-ID: agm003528811 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Sn2Ir
Alex-ID
agm003528811
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.30
ų
Cell a
5.1235
Å
Cell b
7.0481
Å
Cell c
10.3218
Å
α angle
104.79
°
β angle
104.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Sn2Ir
Pr
8.00 · 72.7%
Sn
2.00 · 18.2%
Ir
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.4243
eV/atom
Corrected total energy
-59.8053
eV
Raw total energy
-59.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Pr5Sn2Ir Pr

Computed at

2022-03-17 20:06:04.058780

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: agm003528811).

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 agm003528811
data_agm003528811
_cell_length_a     5.12352
_cell_length_b     7.04811
_cell_length_c     10.32176
_cell_angle_alpha  104.79456
_cell_angle_beta   104.37044
_cell_angle_gamma  90.00000
_cell_volume       348.29766
_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 0.40906 0.53745 0.81812 1.00000
  Pr2 Pr 0.64659 0.99745 0.29318 1.00000
  Pr3 Pr 0.78325 0.67980 0.56650 1.00000
  Pr4 Pr 0.98375 0.21417 0.96749 1.00000
  Pr5 Pr 0.21675 0.32020 0.43350 1.00000
  Pr6 Pr 0.35341 0.00255 0.70682 1.00000
  Pr7 Pr 0.59094 0.46255 0.18188 1.00000
  Pr8 Pr 0.01625 0.78583 0.03251 1.00000
  Sn1 Sn 0.81980 0.24996 0.63960 1.00000
  Sn2 Sn 0.18020 0.75004 0.36040 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
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