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PaHg6

Alexandria ALEX

Alex-ID: agm005406537 · Space group: Im-3m (#229)

Basic Information

Formula
PaHg6
Alex-ID
agm005406537
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
242.65
ų
Cell a
6.8057
Å
Cell b
6.8057
Å
Cell c
6.8057
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaHg6
Pa
1.00 · 14.3%
Hg
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8007
eV/atom
Formation energy
0.8007
eV/atom
Corrected total energy
-6.0596
eV
Raw total energy
-6.0596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0619
Total magnetisation
2.7595
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Hg Pa

Computed at

2022-12-15 16:25:16.740248

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: agm005406537).

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 agm005406537
data_agm005406537
_cell_length_a     6.80565
_cell_length_b     6.80565
_cell_length_c     6.80565
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       242.65386
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Hg2 Hg 0.50000 0.75000 0.25000 1.00000
  Hg3 Hg 0.25000 0.50000 0.75000 1.00000
  Hg4 Hg 0.75000 0.25000 0.50000 1.00000
  Hg5 Hg 0.50000 0.25000 0.75000 1.00000
  Hg6 Hg 0.75000 0.50000 0.25000 1.00000
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