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Sr3Pr2Sn3

Alexandria ALEX

Alex-ID: agm010082276 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sr3Pr2Sn3
Alex-ID
agm010082276
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
582.34
ų
Cell a
9.5860
Å
Cell b
9.5860
Å
Cell c
7.3176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pr2Sn3
Sr
6.00 · 37.5%
Pr
4.00 · 25.0%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.6293
eV/atom
Corrected total energy
-63.3586
eV
Raw total energy
-63.3586
eV

Electronic Structure

Indirect band gap
0.0085
eV
Direct band gap
0.1470
eV
DOS at Fermi level
7.1112
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C3_61_spg193

Decomposition

Pr4Sn3 Sr2Sn

Computed at

2024-05-10 16:34:14.800779

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: agm010082276).

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 agm010082276
data_agm010082276
_cell_length_a     9.58601
_cell_length_b     9.58601
_cell_length_c     7.31764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       582.34026
_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 0.26317 0.26317 0.25000 1.00000
  Sr2 Sr 0.73683 0.00000 0.25000 1.00000
  Sr3 Sr 0.00000 0.73683 0.25000 1.00000
  Sr4 Sr 0.73683 0.73683 0.75000 1.00000
  Sr5 Sr 0.26317 0.00000 0.75000 1.00000
  Sr6 Sr 0.00000 0.26317 0.75000 1.00000
  Pr1 Pr 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Pr3 Pr 0.66667 0.33333 0.00000 1.00000
  Pr4 Pr 0.33333 0.66667 0.50000 1.00000
  Sn1 Sn 0.60748 0.60748 0.25000 1.00000
  Sn2 Sn 0.39252 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.39252 0.25000 1.00000
  Sn4 Sn 0.39252 0.39252 0.75000 1.00000
  Sn5 Sn 0.60748 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.60748 0.75000 1.00000
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