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Li4Er3Pb4

Alexandria ALEX

Alex-ID: agm005707482 · Space group: Immm (#71)

Basic Information

Formula
Li4Er3Pb4
Alex-ID
agm005707482
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.15
ų
Cell a
4.6287
Å
Cell b
7.2343
Å
Cell c
8.6945
Å
α angle
114.58
°
β angle
105.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Er3Pb4
Li
4.00 · 36.4%
Er
3.00 · 27.3%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.4339
eV/atom
Corrected total energy
-40.9503
eV
Raw total energy
-40.9503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

LiErPb LiPb

Computed at

2023-06-29 20:40:55.703414

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: agm005707482).

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 agm005707482
data_agm005707482
_cell_length_a     4.62875
_cell_length_b     7.23427
_cell_length_c     8.69446
_cell_angle_alpha  114.58404
_cell_angle_beta   105.43766
_cell_angle_gamma  90.00000
_cell_volume       253.15110
_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 0.32520 0.13524 0.65039 1.00000
  Li2 Li 0.67480 0.48485 0.34961 1.00000
  Li3 Li 0.67480 0.86476 0.34961 1.00000
  Li4 Li 0.32520 0.51515 0.65039 1.00000
  Er1 Er 0.12540 0.12540 0.25079 1.00000
  Er2 Er 0.87460 0.87460 0.74921 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.21539 0.71539 0.43079 1.00000
  Pb2 Pb 0.78461 0.28461 0.56921 1.00000
  Pb3 Pb 0.50000 0.78980 0.00000 1.00000
  Pb4 Pb 0.50000 0.21020 1.00000 1.00000
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