Navigation

HEAS Data Platform · Materials Science Database

Er5PuHg6

Alexandria ALEX

Alex-ID: agm006118464 · Space group: Immm (#71)

Basic Information

Formula
Er5PuHg6
Alex-ID
agm006118464
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.82
ų
Cell a
5.2007
Å
Cell b
9.0360
Å
Cell c
9.0360
Å
α angle
119.42
°
β angle
106.72
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5PuHg6
Pu
1.00 · 8.3%
Hg
6.00 · 50.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.3800
eV/atom
Corrected total energy
-43.8713
eV
Raw total energy
-43.8713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.3167
Total magnetisation
-6.2324
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Er3Hg4 Pu ErHg

Computed at

2023-08-26 12:32:29.318198

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: agm006118464).

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 agm006118464
data_agm006118464
_cell_length_a     5.20071
_cell_length_b     9.03600
_cell_length_c     9.03600
_cell_angle_alpha  119.42419
_cell_angle_beta   106.71591
_cell_angle_gamma  106.71592
_cell_volume       303.81682
_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
  Hg1 Hg 0.26021 0.08960 0.43049 1.00000
  Hg2 Hg 0.73979 0.56951 0.91040 1.00000
  Hg3 Hg 0.76800 0.26791 0.26791 1.00000
  Hg4 Hg 0.23200 0.73209 0.73209 1.00000
  Hg5 Hg 0.26021 0.43049 0.08960 1.00000
  Hg6 Hg 0.73979 0.91040 0.56951 1.00000
  Er1 Er 0.50000 0.15815 0.84185 1.00000
  Er2 Er 0.00000 0.32959 0.67041 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 1.00000 0.67041 0.32959 1.00000
  Er5 Er 0.50000 0.84185 0.15815 1.00000
Get direct link