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PrZnAu

Alexandria ALEX

Alex-ID: agm002246713 · Space group: P-62m (#189)

Basic Information

Formula
PrZnAu
Alex-ID
agm002246713
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
206.74
ų
Cell a
3.9591
Å
Cell b
7.7653
Å
Cell c
7.7653
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnAu
Pr
3.00 · 33.3%
Zn
3.00 · 33.3%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.6123
eV/atom
Corrected total energy
-33.5294
eV
Raw total energy
-33.5294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

PrZnAu

Computed at

2018-07-09 01:55:09

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: agm002246713).

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 agm002246713
data_agm002246713
_cell_length_a     3.95908
_cell_length_b     7.76527
_cell_length_c     7.76527
_cell_angle_alpha  120.00205
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.74211
_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 0.59603 0.59603 1.00000
  Pr2 Pr 0.00000 0.40396 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.40396 1.00000
  Zn1 Zn 0.50000 0.25337 0.25337 1.00000
  Zn2 Zn 0.50000 0.74662 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.74662 1.00000
  Au1 Au 0.50000 0.33335 0.66668 1.00000
  Au2 Au 0.50000 0.66668 0.33335 1.00000
  Au3 Au 0.00000 1.00000 1.00000 1.00000
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