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Pr2SnI2

Alexandria ALEX

Alex-ID: agm002243449 · Space group: R-3m (#166)

Basic Information

Formula
Pr2SnI2
Alex-ID
agm002243449
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.31
ų
Cell a
4.5522
Å
Cell b
4.5534
Å
Cell c
11.8444
Å
α angle
78.90
°
β angle
78.89
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SnI2
Pr
2.00 · 40.0%
I
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1454
eV/atom
Corrected total energy
-22.3981
eV
Raw total energy
-22.3981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2491
eV
DOS at Fermi level
0.1051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Pr2SnI2

Computed at

2018-06-26 14:00:00

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: agm002243449).

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 agm002243449
data_agm002243449
_cell_length_a     4.55216
_cell_length_b     4.55344
_cell_length_c     11.84441
_cell_angle_alpha  78.90420
_cell_angle_beta   78.89349
_cell_angle_gamma  60.00804
_cell_volume       207.31368
_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 0.61492 0.61453 0.15556 1.00000
  Pr2 Pr 0.38510 0.38548 0.84444 1.00000
  I1 I 0.22424 0.22439 0.32651 1.00000
  I2 I 0.77575 0.77560 0.67349 1.00000
  Sn1 Sn 0.00001 0.00000 1.00000 1.00000
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