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Er(PuHg3)2

Alexandria ALEX

Alex-ID: agm005773987 · Space group: R-3m (#166)

Basic Information

Formula
Er(PuHg3)2
Alex-ID
agm005773987
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.12
ų
Cell a
6.0365
Å
Cell b
6.0370
Å
Cell c
6.0370
Å
α angle
92.90
°
β angle
92.91
°
γ angle
92.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(PuHg3)2
Er
1.00 · 11.1%
Pu
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-37.0127
eV
Raw total energy
-37.0127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
22.0101
Total magnetisation
-11.8513
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Er3Hg5 ErHg3 PuHg2

Computed at

2023-07-07 00:26:53.676786

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: agm005773987).

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 agm005773987
data_agm005773987
_cell_length_a     6.03648
_cell_length_b     6.03695
_cell_length_c     6.03695
_cell_angle_alpha  92.89792
_cell_angle_beta   92.90849
_cell_angle_gamma  92.90851
_cell_volume       219.12048
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66024 0.66031 0.66030 1.00000
  Pu2 Pu 0.33976 0.33969 0.33970 1.00000
  Hg1 Hg 0.16484 0.49990 0.83498 1.00000
  Hg2 Hg 0.83516 0.16502 0.50010 1.00000
  Hg3 Hg 0.83516 0.50010 0.16502 1.00000
  Hg4 Hg 0.50000 0.16491 0.83509 1.00000
  Hg5 Hg 0.16484 0.83498 0.49990 1.00000
  Hg6 Hg 0.50000 0.83509 0.16491 1.00000
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