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HEAS Data Platform · Materials Science Database

Er8HgPb5

Alexandria ALEX

Alex-ID: agm006110142 · Space group: I-4 (#82)

Basic Information

Formula
Er8HgPb5
Alex-ID
agm006110142
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
401.25
ų
Cell a
8.0479
Å
Cell b
8.0479
Å
Cell c
8.0479
Å
α angle
109.65
°
β angle
109.11
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8HgPb5
Er
8.00 · 57.1%
Hg
1.00 · 7.1%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.4517
eV/atom
Corrected total energy
-61.7293
eV
Raw total energy
-61.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Er5Pb4 Er5Pb3 ErHg

Computed at

2023-08-11 02:52:43.098548

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: agm006110142).

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 agm006110142
data_agm006110142
_cell_length_a     8.04791
_cell_length_b     8.04791
_cell_length_c     8.04791
_cell_angle_alpha  109.65139
_cell_angle_beta   109.11150
_cell_angle_gamma  109.65138
_cell_volume       401.24915
_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 0.12941 0.74873 0.01562 1.00000
  Er2 Er 0.98438 0.11379 0.73311 1.00000
  Er3 Er 0.76903 0.24834 0.37458 1.00000
  Er4 Er 0.62542 0.39444 0.87376 1.00000
  Er5 Er 0.47931 0.60556 0.23097 1.00000
  Er6 Er 0.61932 0.88621 0.87059 1.00000
  Er7 Er 0.26689 0.25127 0.38068 1.00000
  Er8 Er 0.12624 0.75166 0.52069 1.00000
  Hg1 Hg 0.25000 0.50000 0.75000 1.00000
  Pb1 Pb 0.99927 0.37464 0.12565 1.00000
  Pb2 Pb 0.87435 0.87362 0.24899 1.00000
  Pb3 Pb 0.75101 0.62536 0.62463 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Pb5 Pb 0.37537 0.12638 0.00073 1.00000
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