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Pr3Hg2Au

Alexandria ALEX

Alex-ID: agm040698534 · Space group: Cmmm (#65)

Basic Information

Formula
Pr3Hg2Au
Alex-ID
agm040698534
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.50
ų
Cell a
8.5264
Å
Cell b
8.5264
Å
Cell c
3.8403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Hg2Au
Pr
3.00 · 50.0%
Hg
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.5387
eV/atom
Corrected total energy
-21.5835
eV
Raw total energy
-21.5835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.0916
Total magnetisation
0.4106
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

PrHg PrAu

Computed at

2025-04-15 08:13:09

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: agm040698534).

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 agm040698534
data_agm040698534
_cell_length_a     8.52643
_cell_length_b     8.52643
_cell_length_c     3.84033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13391
_cell_volume       167.50041
_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 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.15881 0.84119 0.50000 1.00000
  Pr3 Pr 0.84119 0.15881 0.50000 1.00000
  Hg1 Hg 0.67474 0.32526 0.00000 1.00000
  Hg2 Hg 0.32526 0.67474 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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