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Er8HgPb6

Alexandria ALEX

Alex-ID: agm072881170 · Space group: R-3 (#148)

Basic Information

Formula
Er8HgPb6
Alex-ID
agm072881170
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.10
ų
Cell a
8.2737
Å
Cell b
8.2737
Å
Cell c
8.2737
Å
α angle
67.07
°
β angle
67.07
°
γ angle
67.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8HgPb6
Er
8.00 · 53.3%
Hg
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-64.7296
eV
Raw total energy
-64.7296
eV

Electronic Structure

Indirect band gap
0.0736
eV
Direct band gap
0.1836
eV
DOS at Fermi level
2.7147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Er5Pb4 Er3Hg5 ErPb

Computed at

2024-10-06 00:24:30.581187

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: agm072881170).

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 agm072881170
data_agm072881170
_cell_length_a     8.27372
_cell_length_b     8.27372
_cell_length_c     8.27372
_cell_angle_alpha  67.06541
_cell_angle_beta   67.06541
_cell_angle_gamma  67.06541
_cell_volume       461.09633
_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 0.66711 0.66711 0.66711 1.00000
  Er2 Er 0.33289 0.33289 0.33289 1.00000
  Er3 Er 0.18870 0.62668 0.90296 1.00000
  Er4 Er 0.62668 0.90296 0.18870 1.00000
  Er5 Er 0.90296 0.18870 0.62668 1.00000
  Er6 Er 0.81130 0.37332 0.09704 1.00000
  Er7 Er 0.37332 0.09704 0.81130 1.00000
  Er8 Er 0.09704 0.81130 0.37332 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.92415 0.54843 0.29495 1.00000
  Pb2 Pb 0.54843 0.29495 0.92415 1.00000
  Pb3 Pb 0.29495 0.92415 0.54843 1.00000
  Pb4 Pb 0.07585 0.45157 0.70505 1.00000
  Pb5 Pb 0.45157 0.70505 0.07585 1.00000
  Pb6 Pb 0.70505 0.07585 0.45157 1.00000
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