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Pu3(InHg2)2

Alexandria ALEX

Alex-ID: agm024888450 · Space group: Cmmm (#65)

Basic Information

Formula
Pu3(InHg2)2
Alex-ID
agm024888450
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.55
ų
Cell a
8.9203
Å
Cell b
3.2054
Å
Cell c
8.9403
Å
α angle
90.00
°
β angle
119.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(InHg2)2
Pu
3.00 · 33.3%
In
2.00 · 22.2%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.1528
eV/atom
Corrected total energy
-51.3539
eV
Raw total energy
-51.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4324
Total magnetisation
5.9114
μB

Additional Information

Prototype ID

A2B3C4_1800_spg2

Decomposition

PuIn PuIn3 PuHg2

Computed at

2025-02-26 22:06:09

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: agm024888450).

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 agm024888450
data_agm024888450
_cell_length_a     8.92029
_cell_length_b     3.20542
_cell_length_c     8.94026
_cell_angle_alpha  90.00000
_cell_angle_beta   119.92560
_cell_angle_gamma  90.00000
_cell_volume       221.54913
_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 0.32797 0.00000 0.65598 1.00000
  Pu3 Pu 0.67203 0.00000 0.34402 1.00000
  In1 In 0.33484 0.50000 0.00002 1.00000
  In2 In 0.66516 0.50000 0.99998 1.00000
  Hg1 Hg 0.33362 0.50000 0.33130 1.00000
  Hg2 Hg 0.66638 0.50000 0.66870 1.00000
  Hg3 Hg 0.00231 0.50000 0.66871 1.00000
  Hg4 Hg 0.99769 0.50000 0.33129 1.00000
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