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HEAS Data Platform · Materials Science Database

Pu6HgOs

Alexandria ALEX

Alex-ID: agm005776402 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu6HgOs
Alex-ID
agm005776402
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.54
ų
Cell a
4.7368
Å
Cell b
4.7368
Å
Cell c
8.2693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6HgOs
Pu
6.00 · 75.0%
Hg
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
0.0871
eV/atom
Corrected total energy
-96.8855
eV
Raw total energy
-96.8855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
28.9939
Total magnetisation
-22.9051
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Pu2HgOs Pu

Computed at

2023-07-25 01:23:12.814284

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: agm005776402).

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 agm005776402
data_agm005776402
_cell_length_a     4.73685
_cell_length_b     4.73676
_cell_length_c     8.26931
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.54113
_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 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.28911 1.00000
  Pu4 Pu 0.50000 0.00000 0.71089 1.00000
  Pu5 Pu 0.00000 0.50000 0.28911 1.00000
  Pu6 Pu 0.00000 0.50000 0.71089 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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