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SrPr(ZnSn)2

Alexandria ALEX

Alex-ID: agm050720661 · Space group: P-3m1 (#164)

Basic Information

Formula
SrPr(ZnSn)2
Alex-ID
agm050720661
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
162.93
ų
Cell a
4.6039
Å
Cell b
4.6039
Å
Cell c
8.8757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr(ZnSn)2
Sr
1.00 · 16.7%
Pr
1.00 · 16.7%
Zn
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.5648
eV/atom
Corrected total energy
-20.4246
eV
Raw total energy
-20.4246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

SrZnSn PrZnSn

Computed at

2025-04-14 13:49:14

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: agm050720661).

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 agm050720661
data_agm050720661
_cell_length_a     4.60391
_cell_length_b     4.60391
_cell_length_c     8.87574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       162.92569
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66667 0.33333 0.30001 1.00000
  Zn2 Zn 0.33333 0.66667 0.69999 1.00000
  Sn1 Sn 0.66667 0.33333 0.74534 1.00000
  Sn2 Sn 0.33333 0.66667 0.25466 1.00000
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