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Li2(AcPb)5

Alexandria ALEX

Alex-ID: agm003374403 · Space group: C2/m (#12)

Basic Information

Formula
Li2(AcPb)5
Alex-ID
agm003374403
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
408.94
ų
Cell a
5.0098
Å
Cell b
7.0446
Å
Cell c
14.5595
Å
α angle
119.35
°
β angle
90.00
°
γ angle
110.83
°

Composition

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

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.3831
eV/atom
Corrected total energy
-47.5084
eV
Raw total energy
-47.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_17_spg12

Decomposition

Li4Ac3Pb4 Ac3Pb4 Ac5Pb4

Computed at

2022-02-08 19:09:07.753148

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: agm003374403).

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 agm003374403
data_agm003374403
_cell_length_a     5.00976
_cell_length_b     7.04459
_cell_length_c     14.55954
_cell_angle_alpha  119.34536
_cell_angle_beta   90.00000
_cell_angle_gamma  110.82870
_cell_volume       408.93826
_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 0.06040 0.12080 0.76004 1.00000
  Li2 Li 0.93960 0.87920 0.23996 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.66241 0.32482 0.00867 1.00000
  Ac3 Ac 0.66689 0.33378 0.27495 1.00000
  Ac4 Ac 0.33311 0.66622 0.72505 1.00000
  Ac5 Ac 0.33759 0.67518 0.99133 1.00000
  Pb1 Pb 0.15710 0.31419 0.44294 1.00000
  Pb2 Pb 0.67283 0.34566 0.77912 1.00000
  Pb3 Pb 0.32717 0.65434 0.22088 1.00000
  Pb4 Pb 0.84290 0.68581 0.55706 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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