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Pr3CuHg3Au2

Alexandria ALEX

Alex-ID: agm033263067 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pr3CuHg3Au2
Alex-ID
agm033263067
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
218.71
ų
Cell a
8.0304
Å
Cell b
8.0304
Å
Cell c
3.9162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3CuHg3Au2
Pr
3.00 · 33.3%
Cu
1.00 · 11.1%
Hg
3.00 · 33.3%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5356
eV/atom
Corrected total energy
-30.9698
eV
Raw total energy
-30.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Pr3CuHg3Au2

Computed at

2025-02-27 04:41:08

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: agm033263067).

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 agm033263067
data_agm033263067
_cell_length_a     8.03036
_cell_length_b     8.03036
_cell_length_c     3.91620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.70836
_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 0.40308 0.50000 1.00000
  Pr2 Pr 0.59692 0.59692 0.50000 1.00000
  Pr3 Pr 0.40308 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.75086 0.00000 0.00000 1.00000
  Hg2 Hg 0.24914 0.24914 0.00000 1.00000
  Hg3 Hg 0.00000 0.75086 0.00000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
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