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Li2(ErPb)5

Alexandria ALEX

Alex-ID: agm005652472 · Space group: C2/m (#12)

Basic Information

Formula
Li2(ErPb)5
Alex-ID
agm005652472
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.25
ų
Cell a
4.6602
Å
Cell b
8.4803
Å
Cell c
8.6619
Å
α angle
75.55
°
β angle
74.39
°
γ angle
74.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(ErPb)5
Li
2.00 · 16.7%
Er
5.00 · 41.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-50.3613
eV
Raw total energy
-50.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LiErPb ErPb

Computed at

2023-06-19 02:48:58.427988

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: agm005652472).

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 agm005652472
data_agm005652472
_cell_length_a     4.66022
_cell_length_b     8.48027
_cell_length_c     8.66187
_cell_angle_alpha  75.54717
_cell_angle_beta   74.39476
_cell_angle_gamma  74.05178
_cell_volume       311.25252
_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
  Li1 Li 0.85306 0.53217 0.76171 1.00000
  Li2 Li 0.14694 0.46783 0.23829 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.39763 0.28302 0.92173 1.00000
  Er3 Er 0.31356 0.04431 0.32857 1.00000
  Er4 Er 0.68644 0.95569 0.67143 1.00000
  Er5 Er 0.60237 0.71698 0.07827 1.00000
  Pb1 Pb 0.93475 0.76031 0.37020 1.00000
  Pb2 Pb 0.25133 0.68363 0.81371 1.00000
  Pb3 Pb 0.74867 0.31637 0.18629 1.00000
  Pb4 Pb 0.06525 0.23969 0.62980 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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