Navigation

HEAS Data Platform · Materials Science Database

Pu4Hg5Pt2

Alexandria ALEX

Alex-ID: agm005679343 · Space group: P2/m (#10)

Basic Information

Formula
Pu4Hg5Pt2
Alex-ID
agm005679343
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.04
ų
Cell a
3.5691
Å
Cell b
7.8436
Å
Cell c
9.8674
Å
α angle
95.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Hg5Pt2
Pu
4.00 · 36.4%
Hg
5.00 · 45.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-74.9805
eV
Raw total energy
-74.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
42.9854
Total magnetisation
22.8765
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Pu2HgPt2 PuHg2

Computed at

2023-06-22 12:45:05.536910

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: agm005679343).

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 agm005679343
data_agm005679343
_cell_length_a     3.56914
_cell_length_b     7.84358
_cell_length_c     9.86735
_cell_angle_alpha  95.33287
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.03924
_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 0.50000 0.22767 0.44201 1.00000
  Pu2 Pu 0.50000 0.82233 0.14083 1.00000
  Pu3 Pu 0.50000 0.77233 0.55799 1.00000
  Pu4 Pu 0.50000 0.17767 0.85917 1.00000
  Hg1 Hg 0.00000 0.45972 0.67861 1.00000
  Hg2 Hg 0.00000 0.82398 0.85389 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.17602 0.14611 1.00000
  Hg5 Hg 0.00000 0.54028 0.32139 1.00000
  Pt1 Pt 0.00000 0.92646 0.35962 1.00000
  Pt2 Pt 0.00000 0.07354 0.64038 1.00000
Get direct link