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Pr3Zn3Si

Alexandria ALEX

Alex-ID: agm005963945 · Space group: Imm2 (#44)

Basic Information

Formula
Pr3Zn3Si
Alex-ID
agm005963945
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
173.10
ų
Cell a
4.2536
Å
Cell b
4.1532
Å
Cell c
10.2392
Å
α angle
101.70
°
β angle
101.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn3Si
Pr
3.00 · 42.9%
Zn
3.00 · 42.9%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.3914
eV/atom
Corrected total energy
-26.3490
eV
Raw total energy
-26.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9726
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

PrZn PrZn2 PrSi

Computed at

2023-08-06 17:48:54.959503

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: agm005963945).

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 agm005963945
data_agm005963945
_cell_length_a     4.25361
_cell_length_b     4.15324
_cell_length_c     10.23923
_cell_angle_alpha  101.70134
_cell_angle_beta   101.98826
_cell_angle_gamma  90.00000
_cell_volume       173.09877
_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 0.31749 0.81749 0.63498 1.00000
  Pr2 Pr 0.68826 0.18826 0.37653 1.00000
  Pr3 Pr 0.99338 0.99338 0.98677 1.00000
  Zn1 Zn 0.13623 0.63623 0.27246 1.00000
  Zn2 Zn 0.86493 0.36493 0.72986 1.00000
  Zn3 Zn 0.56272 0.56272 0.12544 1.00000
  Si1 Si 0.43699 0.43699 0.87398 1.00000
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