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PrThZn17

Alexandria ALEX

Alex-ID: agm024384166 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
PrThZn17
Alex-ID
agm024384166
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
314.83
ų
Cell a
6.8520
Å
Cell b
6.8520
Å
Cell c
6.8520
Å
α angle
82.88
°
β angle
82.88
°
γ angle
82.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThZn17
Pr
1.00 · 5.3%
Th
1.00 · 5.3%
Zn
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.2296
eV/atom
Corrected total energy
-38.2982
eV
Raw total energy
-38.2982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Th2Zn17 Pr2Zn17

Computed at

2024-11-01 11:33:04.117168

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: agm024384166).

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 agm024384166
data_agm024384166
_cell_length_a     6.85201
_cell_length_b     6.85201
_cell_length_c     6.85201
_cell_angle_alpha  82.87915
_cell_angle_beta   82.87915
_cell_angle_gamma  82.87915
_cell_volume       314.82604
_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 0.33630 0.33630 0.33630 1.00000
  Th1 Th 0.66370 0.66370 0.66370 1.00000
  Zn1 Zn 0.00022 0.70751 0.29259 1.00000
  Zn2 Zn 0.70751 0.29259 0.00022 1.00000
  Zn3 Zn 0.29259 0.00022 0.70751 1.00000
  Zn4 Zn 0.29259 0.70751 0.00022 1.00000
  Zn5 Zn 0.70751 0.00022 0.29259 1.00000
  Zn6 Zn 0.00022 0.29259 0.70751 1.00000
  Zn7 Zn 0.16022 0.65032 0.65032 1.00000
  Zn8 Zn 0.65032 0.65032 0.16022 1.00000
  Zn9 Zn 0.65032 0.16022 0.65032 1.00000
  Zn10 Zn 0.83786 0.35093 0.35093 1.00000
  Zn11 Zn 0.35093 0.35093 0.83786 1.00000
  Zn12 Zn 0.35093 0.83786 0.35093 1.00000
  Zn13 Zn 0.49997 0.99991 0.99991 1.00000
  Zn14 Zn 0.99991 0.99991 0.49997 1.00000
  Zn15 Zn 0.99991 0.49997 0.99991 1.00000
  Zn16 Zn 0.09823 0.09823 0.09823 1.00000
  Zn17 Zn 0.90077 0.90077 0.90077 1.00000
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