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PuHgCl2

Alexandria ALEX

Alex-ID: agm005770077 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PuHgCl2
Alex-ID
agm005770077
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
304.35
ų
Cell a
3.9491
Å
Cell b
3.9491
Å
Cell c
22.5340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHgCl2
Pu
2.00 · 25.0%
Hg
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-1.5746
eV/atom
Corrected total energy
-46.9979
eV
Raw total energy
-46.9979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.5297
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2_7358_spg194

Decomposition

Pu2Cl5 PuHg2 Hg

Computed at

2023-07-11 21:49:20.853805

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: agm005770077).

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 agm005770077
data_agm005770077
_cell_length_a     3.94911
_cell_length_b     3.94911
_cell_length_c     22.53398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.34631
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.75000 1.00000
  Hg2 Hg 0.33333 0.66667 0.25000 1.00000
  Cl1 Cl 0.33333 0.66667 0.42719 1.00000
  Cl2 Cl 0.66667 0.33333 0.92719 1.00000
  Cl3 Cl 0.33333 0.66667 0.07281 1.00000
  Cl4 Cl 0.66667 0.33333 0.57281 1.00000
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