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Li2Er5Pb4

Alexandria ALEX

Alex-ID: agm003363136 · Space group: Immm (#71)

Basic Information

Formula
Li2Er5Pb4
Alex-ID
agm003363136
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.64
ų
Cell a
3.5724
Å
Cell b
8.5539
Å
Cell c
10.9331
Å
α angle
113.01
°
β angle
99.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Er5Pb4
Li
2.00 · 18.2%
Er
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-44.0426
eV
Raw total energy
-44.0426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7571
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Er5Pb4 LiErPb Er5Pb3

Computed at

2022-02-05 07:52:26.995162

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: agm003363136).

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 agm003363136
data_agm003363136
_cell_length_a     3.57243
_cell_length_b     8.55386
_cell_length_c     10.93309
_cell_angle_alpha  113.00749
_cell_angle_beta   99.40296
_cell_angle_gamma  90.00000
_cell_volume       302.63522
_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 0.57876 0.57894 0.15752 1.00000
  Li2 Li 0.42124 0.42106 0.84248 1.00000
  Er1 Er 0.15474 0.94652 0.30949 1.00000
  Er2 Er 0.84526 0.05348 0.69051 1.00000
  Er3 Er 0.15483 0.36340 0.30965 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.84517 0.63660 0.69035 1.00000
  Pb1 Pb 0.71559 0.71568 0.43118 1.00000
  Pb2 Pb 0.99998 0.69329 0.99996 1.00000
  Pb3 Pb 0.28441 0.28432 0.56882 1.00000
  Pb4 Pb 0.00002 0.30671 0.00004 1.00000
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