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PuSnHg

Alexandria ALEX

Alex-ID: agm005685303 · Space group: Cmcm (#63)

Basic Information

Formula
PuSnHg
Alex-ID
agm005685303
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.94
ų
Cell a
4.4949
Å
Cell b
4.8075
Å
Cell c
7.5624
Å
α angle
108.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSnHg
Pu
2.00 · 33.3%
Sn
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-38.7267
eV
Raw total energy
-38.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.0295
Total magnetisation
11.6206
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

PuSn Hg

Computed at

2023-06-18 11:55:23.065294

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: agm005685303).

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 agm005685303
data_agm005685303
_cell_length_a     4.49486
_cell_length_b     4.80751
_cell_length_c     7.56244
_cell_angle_alpha  108.53323
_cell_angle_beta   89.99729
_cell_angle_gamma  90.00001
_cell_volume       154.94271
_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 0.25002 0.90992 0.81983 1.00000
  Pu2 Pu 0.74998 0.09008 0.18017 1.00000
  Sn1 Sn 0.25000 0.57715 0.15431 1.00000
  Sn2 Sn 0.75000 0.42285 0.84569 1.00000
  Hg1 Hg 0.24999 0.25552 0.51104 1.00000
  Hg2 Hg 0.75001 0.74448 0.48896 1.00000
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