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Li2AcPbBr8

Alexandria ALEX

Alex-ID: agm004881371 · Space group: P-3 (#147)

Basic Information

Formula
Li2AcPbBr8
Alex-ID
agm004881371
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
385.46
ų
Cell a
6.9609
Å
Cell b
6.9609
Å
Cell c
9.1858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AcPbBr8
Li
2.00 · 16.7%
Ac
1.00 · 8.3%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2236
eV/atom
Formation energy
-1.2111
eV/atom
Corrected total energy
-39.5609
eV
Raw total energy
-39.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

LiBr AcBr3 Br PbBr2

Computed at

2023-01-01 22:26:49.922906

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: agm004881371).

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 agm004881371
data_agm004881371
_cell_length_a     6.96087
_cell_length_b     6.96087
_cell_length_c     9.18582
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.45674
_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 0.66667 0.33333 0.25603 1.00000
  Li2 Li 0.33333 0.66667 0.74397 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.33333 0.66667 0.00711 1.00000
  Br2 Br 0.29560 0.30977 0.27982 1.00000
  Br3 Br 0.69023 0.98583 0.27982 1.00000
  Br4 Br 0.66667 0.33333 0.99289 1.00000
  Br5 Br 0.30977 0.01417 0.72018 1.00000
  Br6 Br 0.70440 0.69023 0.72018 1.00000
  Br7 Br 0.98583 0.29560 0.72018 1.00000
  Br8 Br 0.01417 0.70440 0.27982 1.00000
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