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PmPu2Hg3

Alexandria ALEX

Alex-ID: agm005794015 · Space group: P-3m1 (#164)

Basic Information

Formula
PmPu2Hg3
Alex-ID
agm005794015
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
161.97
ų
Cell a
5.3506
Å
Cell b
5.3506
Å
Cell c
6.5326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu2Hg3
Pm
1.00 · 16.7%
Pu
2.00 · 33.3%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1950
eV/atom
Corrected total energy
-35.6672
eV
Raw total energy
-35.6672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9849
Total magnetisation
12.0922
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

PmHg2 PuHg2 Pu

Computed at

2023-08-24 05:55:18.114251

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: agm005794015).

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 agm005794015
data_agm005794015
_cell_length_a     5.35062
_cell_length_b     5.35062
_cell_length_c     6.53260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.96638
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66667 0.33333 0.35425 1.00000
  Pu2 Pu 0.33333 0.66667 0.64575 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.66667 0.33333 0.84833 1.00000
  Hg3 Hg 0.33333 0.66667 0.15167 1.00000
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