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Er13Pb2

Alexandria ALEX

Alex-ID: agm003286153 · Space group: P-1 (#2)

Basic Information

Formula
Er13Pb2
Alex-ID
agm003286153
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
451.11
ų
Cell a
6.7848
Å
Cell b
8.3786
Å
Cell c
8.8564
Å
α angle
113.49
°
β angle
77.86
°
γ angle
96.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er13Pb2
Er
13.00 · 86.7%
Pb
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.1053
eV/atom
Corrected total energy
-68.3128
eV
Raw total energy
-68.3128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.8289
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Er5Pb3 Er

Computed at

2022-01-14 13:20:48.291542

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: agm003286153).

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 agm003286153
data_agm003286153
_cell_length_a     6.78484
_cell_length_b     8.37858
_cell_length_c     8.85642
_cell_angle_alpha  113.49446
_cell_angle_beta   77.85641
_cell_angle_gamma  96.64374
_cell_volume       451.10953
_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 0.68504 0.65842 0.02979 1.00000
  Er2 Er 0.31496 0.34158 0.97021 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.26452 0.06105 0.58297 1.00000
  Er5 Er 0.73548 0.93895 0.41703 1.00000
  Er6 Er 0.11978 0.51886 0.74112 1.00000
  Er7 Er 0.88022 0.48114 0.25888 1.00000
  Er8 Er 0.37615 0.59139 0.38575 1.00000
  Er9 Er 0.62385 0.40861 0.61425 1.00000
  Er10 Er 0.48035 0.85674 0.79629 1.00000
  Er11 Er 0.51965 0.14326 0.20371 1.00000
  Er12 Er 0.80940 0.22639 0.84906 1.00000
  Er13 Er 0.19060 0.77361 0.15094 1.00000
  Pb1 Pb 0.93583 0.77198 0.62109 1.00000
  Pb2 Pb 0.06417 0.22802 0.37891 1.00000
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