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Pr8Hg2Sb

Alexandria ALEX

Alex-ID: agm003533239 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Hg2Sb
Alex-ID
agm003533239
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.10
ų
Cell a
5.3093
Å
Cell b
7.2535
Å
Cell c
10.0130
Å
α angle
99.69
°
β angle
105.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Hg2Sb
Pr
8.00 · 72.7%
Hg
2.00 · 18.2%
Sb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-46.4302
eV
Raw total energy
-46.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Pr2Hg Pr5Sb3 Pr

Computed at

2022-03-17 12:32:58.513742

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: agm003533239).

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 agm003533239
data_agm003533239
_cell_length_a     5.30931
_cell_length_b     7.25353
_cell_length_c     10.01297
_cell_angle_alpha  99.69093
_cell_angle_beta   105.37418
_cell_angle_gamma  90.00000
_cell_volume       366.10247
_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 0.40878 0.54880 0.81756 1.00000
  Pr2 Pr 0.66334 0.97384 0.32667 1.00000
  Pr3 Pr 0.79568 0.67825 0.59136 1.00000
  Pr4 Pr 0.97535 0.24223 0.95071 1.00000
  Pr5 Pr 0.20432 0.32175 0.40864 1.00000
  Pr6 Pr 0.33666 0.02616 0.67333 1.00000
  Pr7 Pr 0.59122 0.45120 0.18244 1.00000
  Pr8 Pr 0.02465 0.75777 0.04930 1.00000
  Hg1 Hg 0.81116 0.25994 0.62232 1.00000
  Hg2 Hg 0.18884 0.74006 0.37768 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
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