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Li2(CaPb)5

Alexandria ALEX

Alex-ID: agm005652449 · Space group: C2/m (#12)

Basic Information

Formula
Li2(CaPb)5
Alex-ID
agm005652449
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.42
ų
Cell a
4.9308
Å
Cell b
8.7947
Å
Cell c
9.0215
Å
α angle
70.76
°
β angle
74.14
°
γ angle
73.72
°

Composition

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

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.4485
eV/atom
Corrected total energy
-37.7620
eV
Raw total energy
-37.7620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LiCaPb CaPb

Computed at

2023-06-19 03:37:08.936447

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: agm005652449).

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 agm005652449
data_agm005652449
_cell_length_a     4.93082
_cell_length_b     8.79468
_cell_length_c     9.02154
_cell_angle_alpha  70.75902
_cell_angle_beta   74.14043
_cell_angle_gamma  73.72011
_cell_volume       347.42044
_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 0.84169 0.63127 0.68535 1.00000
  Li2 Li 0.15831 0.36873 0.31465 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.36542 0.32545 0.94371 1.00000
  Ca3 Ca 0.34382 0.97081 0.34155 1.00000
  Ca4 Ca 0.65618 0.02919 0.65845 1.00000
  Ca5 Ca 0.63458 0.67455 0.05629 1.00000
  Pb1 Pb 0.98004 0.71389 0.32603 1.00000
  Pb2 Pb 0.24465 0.74761 0.76309 1.00000
  Pb3 Pb 0.75535 0.25239 0.23691 1.00000
  Pb4 Pb 0.01996 0.28611 0.67397 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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