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Pr5Hg

Alexandria ALEX

Alex-ID: agm005545779 · Space group: Cm (#8)

Basic Information

Formula
Pr5Hg
Alex-ID
agm005545779
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.45
ų
Cell a
3.8324
Å
Cell b
9.1118
Å
Cell c
6.6721
Å
α angle
65.82
°
β angle
73.31
°
γ angle
77.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Hg
Pr
5.00 · 83.3%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.1257
eV/atom
Corrected total energy
-25.0351
eV
Raw total energy
-25.0351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

Pr2Hg Pr

Computed at

2023-05-29 06:13:17.047456

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: agm005545779).

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 agm005545779
data_agm005545779
_cell_length_a     3.83242
_cell_length_b     9.11182
_cell_length_c     6.67207
_cell_angle_alpha  65.82304
_cell_angle_beta   73.30965
_cell_angle_gamma  77.86009
_cell_volume       202.45104
_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 0.03838 0.98539 0.93785 1.00000
  Pr2 Pr 0.67238 0.63399 0.02124 1.00000
  Pr3 Pr 0.33368 0.28071 0.05193 1.00000
  Pr4 Pr 0.36782 0.78045 0.48391 1.00000
  Pr5 Pr 0.03764 0.40241 0.52231 1.00000
  Hg1 Hg 0.71677 0.08370 0.48276 1.00000
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