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Pr3Th2Zn7

Alexandria ALEX

Alex-ID: agm101600486 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Th2Zn7
Alex-ID
agm101600486
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
281.97
ų
Cell a
9.8724
Å
Cell b
9.8724
Å
Cell c
9.8724
Å
α angle
34.95
°
β angle
34.95
°
γ angle
34.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Th2Zn7
Pr
3.00 · 25.0%
Th
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.1682
eV/atom
Corrected total energy
-40.1625
eV
Raw total energy
-40.1625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9775
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Th2Zn PrZn2

Computed at

2025-05-17 17:54:07

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: agm101600486).

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 agm101600486
data_agm101600486
_cell_length_a     9.87239
_cell_length_b     9.87239
_cell_length_c     9.87239
_cell_angle_alpha  34.95359
_cell_angle_beta   34.95359
_cell_angle_gamma  34.95359
_cell_volume       281.96968
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.86486 0.86486 0.86486 1.00000
  Pr3 Pr 0.13514 0.13514 0.13514 1.00000
  Th1 Th 0.66735 0.66735 0.66735 1.00000
  Th2 Th 0.33265 0.33265 0.33265 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.40302 0.40302 0.91220 1.00000
  Zn3 Zn 0.91220 0.40302 0.40302 1.00000
  Zn4 Zn 0.40302 0.91220 0.40302 1.00000
  Zn5 Zn 0.59698 0.59698 0.08780 1.00000
  Zn6 Zn 0.59698 0.08780 0.59698 1.00000
  Zn7 Zn 0.08780 0.59698 0.59698 1.00000
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