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Pr8HgSb6

Alexandria ALEX

Alex-ID: agm072298254 · Space group: R-3 (#148)

Basic Information

Formula
Pr8HgSb6
Alex-ID
agm072298254
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
504.05
ų
Cell a
8.4658
Å
Cell b
8.4658
Å
Cell c
8.4658
Å
α angle
68.26
°
β angle
68.26
°
γ angle
68.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8HgSb6
Pr
8.00 · 53.3%
Hg
1.00 · 6.7%
Sb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.9205
eV/atom
Corrected total energy
-77.1741
eV
Raw total energy
-77.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.1629
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Pr4Sb3 PrHg PrSb

Computed at

2024-10-07 06:07:29.154058

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: agm072298254).

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 agm072298254
data_agm072298254
_cell_length_a     8.46584
_cell_length_b     8.46584
_cell_length_c     8.46584
_cell_angle_alpha  68.26286
_cell_angle_beta   68.26286
_cell_angle_gamma  68.26286
_cell_volume       504.04755
_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 0.66732 0.66732 0.66732 1.00000
  Pr2 Pr 0.33268 0.33268 0.33268 1.00000
  Pr3 Pr 0.18942 0.63289 0.90117 1.00000
  Pr4 Pr 0.63289 0.90117 0.18942 1.00000
  Pr5 Pr 0.90117 0.18942 0.63289 1.00000
  Pr6 Pr 0.81058 0.36711 0.09883 1.00000
  Pr7 Pr 0.36711 0.09883 0.81058 1.00000
  Pr8 Pr 0.09883 0.81058 0.36711 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.92941 0.54685 0.29594 1.00000
  Sb2 Sb 0.54685 0.29594 0.92941 1.00000
  Sb3 Sb 0.29594 0.92941 0.54685 1.00000
  Sb4 Sb 0.07059 0.45315 0.70406 1.00000
  Sb5 Sb 0.45315 0.70406 0.07059 1.00000
  Sb6 Sb 0.70406 0.07059 0.45315 1.00000
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