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Pu4HgPt4

Alexandria ALEX

Alex-ID: agm003591685 · Space group: P4_2/n (#86)

Basic Information

Formula
Pu4HgPt4
Alex-ID
agm003591685
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
442.32
ų
Cell a
5.7383
Å
Cell b
8.7797
Å
Cell c
8.7797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4HgPt4
Pu
8.00 · 44.4%
Hg
2.00 · 11.1%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2299
eV/atom
Formation energy
-0.4677
eV/atom
Corrected total energy
-172.5004
eV
Raw total energy
-172.5004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
83.6207
Total magnetisation
43.8627
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Pu2HgPt2 PuPt

Computed at

2022-04-06 01:35:50.518763

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: agm003591685).

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 agm003591685
data_agm003591685
_cell_length_a     5.73826
_cell_length_b     8.77970
_cell_length_c     8.77970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.32278
_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 0.36720 0.29985 0.91183 1.00000
  Pu2 Pu 0.86720 0.58817 0.79985 1.00000
  Pu3 Pu 0.36720 0.70015 0.08817 1.00000
  Pu4 Pu 0.13280 0.20015 0.58817 1.00000
  Pu5 Pu 0.63280 0.91183 0.70015 1.00000
  Pu6 Pu 0.13280 0.79985 0.41183 1.00000
  Pu7 Pu 0.86720 0.41183 0.20015 1.00000
  Pu8 Pu 0.63280 0.08817 0.29985 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.63502 0.78310 0.38787 1.00000
  Pt2 Pt 0.63502 0.21690 0.61213 1.00000
  Pt3 Pt 0.13502 0.88787 0.71690 1.00000
  Pt4 Pt 0.86498 0.28310 0.88787 1.00000
  Pt5 Pt 0.86498 0.71690 0.11213 1.00000
  Pt6 Pt 0.36498 0.38787 0.21690 1.00000
  Pt7 Pt 0.36498 0.61213 0.78310 1.00000
  Pt8 Pt 0.13502 0.11213 0.28310 1.00000
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