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Pr6Si2Hg

Alexandria ALEX

Alex-ID: agm005696490 · Space group: Immm (#71)

Basic Information

Formula
Pr6Si2Hg
Alex-ID
agm005696490
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
536.00
ų
Cell a
8.8667
Å
Cell b
8.8667
Å
Cell c
8.8667
Å
α angle
107.31
°
β angle
110.01
°
γ angle
111.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2Hg
Pr
12.00 · 66.7%
Si
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.4361
eV/atom
Corrected total energy
-87.6718
eV
Raw total energy
-87.6718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.9147
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pr5Si2Hg Pr

Computed at

2023-07-09 13:41:30.444277

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: agm005696490).

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 agm005696490
data_agm005696490
_cell_length_a     8.86674
_cell_length_b     8.86674
_cell_length_c     8.86674
_cell_angle_alpha  107.30974
_cell_angle_beta   110.01376
_cell_angle_gamma  111.11353
_cell_volume       536.00324
_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 0.45196 0.27312 0.17884 1.00000
  Pr2 Pr 0.54804 0.72688 0.82116 1.00000
  Pr3 Pr 0.90572 0.72688 0.17884 1.00000
  Pr4 Pr 0.09428 0.27312 0.82116 1.00000
  Pr5 Pr 0.20358 0.75344 0.95702 1.00000
  Pr6 Pr 0.79642 0.24656 0.04298 1.00000
  Pr7 Pr 0.79642 0.75344 0.54986 1.00000
  Pr8 Pr 0.20358 0.24656 0.45014 1.00000
  Pr9 Pr 0.29483 0.97164 0.67681 1.00000
  Pr10 Pr 0.70517 0.02836 0.32319 1.00000
  Pr11 Pr 0.70517 0.38198 0.67681 1.00000
  Pr12 Pr 0.29483 0.61802 0.32319 1.00000
  Si1 Si 0.50000 0.38642 0.88642 1.00000
  Si2 Si 0.50000 0.61358 0.11358 1.00000
  Si3 Si 0.37045 0.00000 0.37045 1.00000
  Si4 Si 0.62955 1.00000 0.62955 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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