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SrPr2(ZnSn)2

Alexandria ALEX

Alex-ID: agm004549574 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SrPr2(ZnSn)2
Alex-ID
agm004549574
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
200.50
ų
Cell a
4.7596
Å
Cell b
4.7596
Å
Cell c
10.5830
Å
α angle
77.00
°
β angle
77.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr2(ZnSn)2
Sr
1.00 · 14.3%
Pr
2.00 · 28.6%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
-0.3786
eV/atom
Corrected total energy
-24.4698
eV
Raw total energy
-24.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
6.2080
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pr4Sn3 PrZnSn Sr2Sn PrZn2

Computed at

2022-06-23 04:17:34.220292

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: agm004549574).

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 agm004549574
data_agm004549574
_cell_length_a     4.75956
_cell_length_b     4.75956
_cell_length_c     10.58301
_cell_angle_alpha  77.00489
_cell_angle_beta   77.00489
_cell_angle_gamma  60.00000
_cell_volume       200.50070
_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 0.13170 0.13170 0.60490 1.00000
  Pr2 Pr 0.86830 0.86830 0.39510 1.00000
  Zn1 Zn 0.58041 0.58041 0.25876 1.00000
  Zn2 Zn 0.41959 0.41959 0.74124 1.00000
  Sn1 Sn 0.73913 0.73913 0.78260 1.00000
  Sn2 Sn 0.26087 0.26087 0.21740 1.00000
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