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Pr3SnCl3

Alexandria ALEX

Alex-ID: agm003548481 · Space group: R-3 (#148)

Basic Information

Formula
Pr3SnCl3
Alex-ID
agm003548481
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.04
ų
Cell a
7.3842
Å
Cell b
7.3842
Å
Cell c
11.0430
Å
α angle
70.47
°
β angle
70.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SnCl3
Pr
6.00 · 42.9%
Sn
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-1.7196
eV/atom
Corrected total energy
-68.3073
eV
Raw total energy
-68.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0771
eV
DOS at Fermi level
4.3597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_345_spg148

Decomposition

Pr2Cl3 Pr5Sn3Cl PrCl3

Computed at

2022-03-23 10:32:52.846778

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: agm003548481).

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 agm003548481
data_agm003548481
_cell_length_a     7.38425
_cell_length_b     7.38425
_cell_length_c     11.04299
_cell_angle_alpha  70.46753
_cell_angle_beta   70.46753
_cell_angle_gamma  60.00000
_cell_volume       481.04213
_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 0.26989 0.60839 0.18262 1.00000
  Pr2 Pr 0.93910 0.26989 0.18262 1.00000
  Pr3 Pr 0.60839 0.93910 0.18262 1.00000
  Pr4 Pr 0.39161 0.06090 0.81738 1.00000
  Pr5 Pr 0.06090 0.73011 0.81738 1.00000
  Pr6 Pr 0.73011 0.39161 0.81738 1.00000
  Sn1 Sn 0.33333 0.33333 1.00000 1.00000
  Sn2 Sn 0.66667 0.66667 0.00000 1.00000
  Cl1 Cl 0.45277 0.77321 0.66121 1.00000
  Cl2 Cl 0.77321 0.11282 0.66121 1.00000
  Cl3 Cl 0.11282 0.45277 0.66121 1.00000
  Cl4 Cl 0.88718 0.54723 0.33879 1.00000
  Cl5 Cl 0.22679 0.88718 0.33879 1.00000
  Cl6 Cl 0.54723 0.22679 0.33879 1.00000
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