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Pr5HoHg6

Alexandria ALEX

Alex-ID: agm006118320 · Space group: Cmmm (#65)

Basic Information

Formula
Pr5HoHg6
Alex-ID
agm006118320
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
339.72
ų
Cell a
5.4106
Å
Cell b
7.7065
Å
Cell c
8.5847
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5HoHg6
Pr
5.00 · 41.7%
Ho
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.4370
eV/atom
Corrected total energy
-35.9083
eV
Raw total energy
-35.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.0085
Total magnetisation
2.5477
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PrHoHg2 PrHg

Computed at

2023-09-18 03:46:42.297000

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: agm006118320).

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 agm006118320
data_agm006118320
_cell_length_a     5.41060
_cell_length_b     7.70654
_cell_length_c     8.58468
_cell_angle_alpha  89.99968
_cell_angle_beta   71.63127
_cell_angle_gamma  89.99901
_cell_volume       339.71657
_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 0.66932 0.50000 0.66136 1.00000
  Pr2 Pr 0.33338 0.00000 0.33323 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66662 1.00000 0.66677 1.00000
  Pr5 Pr 0.33068 0.50000 0.33864 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83847 0.75605 0.32306 1.00000
  Hg2 Hg 0.83846 0.24395 0.32306 1.00000
  Hg3 Hg 0.50000 0.24001 1.00000 1.00000
  Hg4 Hg 0.50000 0.75999 0.00000 1.00000
  Hg5 Hg 0.16154 0.75605 0.67694 1.00000
  Hg6 Hg 0.16153 0.24395 0.67694 1.00000
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