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Pr(ZnAu)2

Alexandria ALEX

Alex-ID: agm014071997 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr(ZnAu)2
Alex-ID
agm014071997
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.55
ų
Cell a
4.8209
Å
Cell b
4.8211
Å
Cell c
5.3742
Å
α angle
114.40
°
β angle
114.40
°
γ angle
78.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(ZnAu)2
Pr
1.00 · 20.0%
Zn
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.5100
eV/atom
Corrected total energy
-16.4452
eV
Raw total energy
-16.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_15_spg69

Decomposition

PrZn3Au2 PrZnAu2

Computed at

2025-04-16 18:54:55

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: agm014071997).

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 agm014071997
data_agm014071997
_cell_length_a     4.82093
_cell_length_b     4.82114
_cell_length_c     5.37420
_cell_angle_alpha  114.40323
_cell_angle_beta   114.39811
_cell_angle_gamma  78.74087
_cell_volume       103.54615
_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
  Zn1 Zn 0.70870 0.29101 0.49987 1.00000
  Zn2 Zn 0.29130 0.70899 0.50013 1.00000
  Au1 Au 0.30761 0.30786 0.73427 1.00000
  Au2 Au 0.69239 0.69214 0.26573 1.00000
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