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Pr3(InHg4)2

Alexandria ALEX

Alex-ID: agm003358652 · Space group: R-3m (#166)

Basic Information

Formula
Pr3(InHg4)2
Alex-ID
agm003358652
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.32
ų
Cell a
6.1223
Å
Cell b
6.1223
Å
Cell c
11.8551
Å
α angle
75.04
°
β angle
75.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(InHg4)2
Pr
3.00 · 23.1%
In
2.00 · 15.4%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2493
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-24.0481
eV
Raw total energy
-24.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

PrHg3 PrIn3 Hg

Computed at

2022-02-03 06:30:15.621169

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: agm003358652).

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 agm003358652
data_agm003358652
_cell_length_a     6.12231
_cell_length_b     6.12231
_cell_length_c     11.85507
_cell_angle_alpha  75.03582
_cell_angle_beta   75.03582
_cell_angle_gamma  60.00000
_cell_volume       367.32363
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.81079 0.81079 0.56762 1.00000
  Pr3 Pr 0.18921 0.18921 0.43238 1.00000
  In1 In 0.63377 0.63377 0.09868 1.00000
  In2 In 0.36623 0.36623 0.90132 1.00000
  Hg1 Hg 0.71779 0.71779 0.84663 1.00000
  Hg2 Hg 0.28221 0.28221 0.15337 1.00000
  Hg3 Hg 0.22584 0.72732 0.31952 1.00000
  Hg4 Hg 0.72732 0.22584 0.31952 1.00000
  Hg5 Hg 0.72732 0.72732 0.31952 1.00000
  Hg6 Hg 0.27268 0.77416 0.68048 1.00000
  Hg7 Hg 0.77416 0.27268 0.68048 1.00000
  Hg8 Hg 0.27268 0.27268 0.68048 1.00000
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