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Er6Si2Pb

Alexandria ALEX

Alex-ID: agm005696289 · Space group: Immm (#71)

Basic Information

Formula
Er6Si2Pb
Alex-ID
agm005696289
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
462.83
ų
Cell a
8.4523
Å
Cell b
8.4523
Å
Cell c
8.4523
Å
α angle
105.21
°
β angle
110.83
°
γ angle
112.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Si2Pb
Er
12.00 · 66.7%
Si
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.5374
eV/atom
Corrected total energy
-93.5357
eV
Raw total energy
-93.5357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
12.0246
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Er5Si3 Er5Pb3 Er

Computed at

2023-07-09 13:40:05.970354

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: agm005696289).

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 agm005696289
data_agm005696289
_cell_length_a     8.45228
_cell_length_b     8.45228
_cell_length_c     8.45228
_cell_angle_alpha  105.21499
_cell_angle_beta   110.83421
_cell_angle_gamma  112.45101
_cell_volume       462.83134
_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 0.53372 0.72021 0.81351 1.00000
  Er2 Er 0.46628 0.27979 0.18649 1.00000
  Er3 Er 0.09330 0.27979 0.81351 1.00000
  Er4 Er 0.90670 0.72021 0.18649 1.00000
  Er5 Er 0.79122 0.75976 0.55099 1.00000
  Er6 Er 0.20878 0.24024 0.44901 1.00000
  Er7 Er 0.20878 0.75976 0.96854 1.00000
  Er8 Er 0.79122 0.24024 0.03146 1.00000
  Er9 Er 0.70254 0.38264 0.68010 1.00000
  Er10 Er 0.29746 0.61736 0.31990 1.00000
  Er11 Er 0.29746 0.97757 0.68010 1.00000
  Er12 Er 0.70254 0.02243 0.31990 1.00000
  Si1 Si 0.50000 0.38412 0.88412 1.00000
  Si2 Si 0.50000 0.61588 0.11588 1.00000
  Si3 Si 0.62903 1.00000 0.62903 1.00000
  Si4 Si 0.37097 0.00000 0.37097 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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