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Pr2Hg2Au3

Alexandria ALEX

Alex-ID: agm009707995 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Hg2Au3
Alex-ID
agm009707995
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.05
ų
Cell a
5.7256
Å
Cell b
5.7256
Å
Cell c
7.7938
Å
α angle
89.49
°
β angle
89.49
°
γ angle
42.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Hg2Au3
Pr
2.00 · 28.6%
Hg
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.5373
eV/atom
Corrected total energy
-23.8832
eV
Raw total energy
-23.8832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

PrAu2 PrHgAu Hg

Computed at

2024-05-10 12:16:36.861341

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: agm009707995).

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 agm009707995
data_agm009707995
_cell_length_a     5.72565
_cell_length_b     5.72565
_cell_length_c     7.79384
_cell_angle_alpha  89.49465
_cell_angle_beta   89.49465
_cell_angle_gamma  42.02644
_cell_volume       171.04674
_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 0.89356 0.89356 0.20814 1.00000
  Pr2 Pr 0.10644 0.10644 0.79186 1.00000
  Hg1 Hg 0.81635 0.81635 0.63222 1.00000
  Hg2 Hg 0.18365 0.18365 0.36778 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.61075 0.61075 0.10352 1.00000
  Au3 Au 0.38925 0.38925 0.89648 1.00000
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