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Sr(PrSn)2

Alexandria ALEX

Alex-ID: agm003394271 · Space group: C2/m (#12)

Basic Information

Formula
Sr(PrSn)2
Alex-ID
agm003394271
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.02
ų
Cell a
4.2296
Å
Cell b
6.3950
Å
Cell c
7.1494
Å
α angle
102.37
°
β angle
107.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(PrSn)2
Sr
1.00 · 20.0%
Pr
2.00 · 40.0%
Sn
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2934
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-21.3241
eV
Raw total energy
-21.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.3845
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2_11_spg12

Decomposition

Pr4Sn3 Sr2Sn

Computed at

2022-02-12 00:45:57.661189

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: agm003394271).

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 agm003394271
data_agm003394271
_cell_length_a     4.22961
_cell_length_b     6.39500
_cell_length_c     7.14938
_cell_angle_alpha  102.36596
_cell_angle_beta   107.20566
_cell_angle_gamma  90.00000
_cell_volume       180.02298
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.35636 0.43442 0.71272 1.00000
  Pr2 Pr 0.64364 0.56558 0.28728 1.00000
  Sn1 Sn 0.70518 0.11035 0.41037 1.00000
  Sn2 Sn 0.29482 0.88965 0.58963 1.00000
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