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Pr3Zn7Sn4

Alexandria ALEX

Alex-ID: agm008468601 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Zn7Sn4
Alex-ID
agm008468601
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.10
ų
Cell a
8.7504
Å
Cell b
8.7504
Å
Cell c
10.4395
Å
α angle
52.47
°
β angle
52.47
°
γ angle
29.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn7Sn4
Pr
3.00 · 21.4%
Zn
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.3991
eV/atom
Corrected total energy
-44.8984
eV
Raw total energy
-44.8984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pr2Zn17 PrZnSn Pr2Sn5

Computed at

2024-04-24 21:04:11.056637

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: agm008468601).

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 agm008468601
data_agm008468601
_cell_length_a     8.75041
_cell_length_b     8.75041
_cell_length_c     10.43952
_cell_angle_alpha  52.46574
_cell_angle_beta   52.46574
_cell_angle_gamma  29.77029
_cell_volume       308.10267
_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 0.31683 0.31683 0.18924 1.00000
  Pr2 Pr 0.68317 0.68317 0.81076 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.34865 0.34865 0.77299 1.00000
  Zn2 Zn 0.50482 0.50482 0.19378 1.00000
  Zn3 Zn 0.87729 0.87729 0.33046 1.00000
  Zn4 Zn 0.65135 0.65135 0.22701 1.00000
  Zn5 Zn 0.12271 0.12271 0.66954 1.00000
  Zn6 Zn 0.00000 0.00000 0.00000 1.00000
  Zn7 Zn 0.49518 0.49518 0.80622 1.00000
  Sn1 Sn 0.66054 0.66054 0.47705 1.00000
  Sn2 Sn 0.33946 0.33946 0.52295 1.00000
  Sn3 Sn 0.85440 0.85440 0.91813 1.00000
  Sn4 Sn 0.14560 0.14560 0.08187 1.00000
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