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PrHoHg6

Alexandria ALEX

Alex-ID: agm003772646 · Space group: P-6m2 (#187)

Basic Information

Formula
PrHoHg6
Alex-ID
agm003772646
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
198.83
ų
Cell a
5.0442
Å
Cell b
6.7441
Å
Cell c
6.7441
Å
α angle
119.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoHg6
Pr
1.00 · 12.5%
Ho
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-14.0310
eV
Raw total energy
-14.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
5.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

HoHg3 PrHg3

Computed at

2022-04-20 06:14:04.299760

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: agm003772646).

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 agm003772646
data_agm003772646
_cell_length_a     5.04417
_cell_length_b     6.74413
_cell_length_c     6.74413
_cell_angle_alpha  119.93074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.82708
_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 0.41554 0.58446 1.00000
  Ho1 Ho 0.00000 0.08452 0.91548 1.00000
  Hg1 Hg 0.00000 0.07148 0.40993 1.00000
  Hg2 Hg 0.00000 0.59007 0.92852 1.00000
  Hg3 Hg 0.00000 0.58785 0.41215 1.00000
  Hg4 Hg 0.50000 0.41428 0.08320 1.00000
  Hg5 Hg 0.50000 0.91680 0.58572 1.00000
  Hg6 Hg 0.50000 0.91915 0.08085 1.00000
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