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Er8Hg2Pb

Alexandria ALEX

Alex-ID: agm003533903 · Space group: C2/m (#12)

Basic Information

Formula
Er8Hg2Pb
Alex-ID
agm003533903
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.73
ų
Cell a
5.5068
Å
Cell b
8.3469
Å
Cell c
8.3469
Å
α angle
116.63
°
β angle
99.98
°
γ angle
99.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Hg2Pb
Er
8.00 · 72.7%
Hg
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-0.1432
eV/atom
Corrected total energy
-42.5088
eV
Raw total energy
-42.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
15.5689
Total magnetisation
0.1635
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Er2Hg Er5Pb3 Er

Computed at

2022-03-15 04:11:56.613397

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: agm003533903).

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 agm003533903
data_agm003533903
_cell_length_a     5.50682
_cell_length_b     8.34688
_cell_length_c     8.34688
_cell_angle_alpha  116.63410
_cell_angle_beta   99.98345
_cell_angle_gamma  99.98345
_cell_volume       323.72988
_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 0.88563 0.90652 0.67103 1.00000
  Er2 Er 0.88563 0.67103 0.90652 1.00000
  Er3 Er 0.29844 0.60029 0.60029 1.00000
  Er4 Er 0.50000 0.77202 0.22798 1.00000
  Er5 Er 0.50000 0.22798 0.77202 1.00000
  Er6 Er 0.70156 0.39971 0.39971 1.00000
  Er7 Er 0.11437 0.32897 0.09348 1.00000
  Er8 Er 0.11437 0.09348 0.32897 1.00000
  Hg1 Hg 0.00000 0.30363 0.69637 1.00000
  Hg2 Hg 0.00000 0.69637 0.30363 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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