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Ge3PbBr8

Alexandria ALEX

Alex-ID: agm006004445 · Space group: R-3m (#166)

Basic Information

Formula
Ge3PbBr8
Alex-ID
agm006004445
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
421.66
ų
Cell a
8.3529
Å
Cell b
8.3514
Å
Cell c
8.5464
Å
α angle
119.98
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3PbBr8
Ge
3.00 · 25.0%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.6369
eV/atom
Corrected total energy
-38.5860
eV
Raw total energy
-38.5860
eV

Electronic Structure

Indirect band gap
2.2502
eV
Direct band gap
2.5171
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

PbBr2 GeBr2

Computed at

2023-09-08 02:55:19.897733

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: agm006004445).

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 agm006004445
data_agm006004445
_cell_length_a     8.35294
_cell_length_b     8.35144
_cell_length_c     8.54637
_cell_angle_alpha  119.98004
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00595
_cell_volume       421.65694
_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
  Ge1 Ge 0.50000 0.00000 1.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25656 0.51311 0.77498 1.00000
  Br2 Br 0.74344 0.48689 0.22502 1.00000
  Br3 Br 0.27478 0.01762 0.76569 1.00000
  Br4 Br 0.74284 0.01762 0.76569 1.00000
  Br5 Br 0.74277 0.48554 0.76583 1.00000
  Br6 Br 0.25723 0.51446 0.23417 1.00000
  Br7 Br 0.25716 0.98238 0.23431 1.00000
  Br8 Br 0.72522 0.98238 0.23431 1.00000
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