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BaCo(PbBr4)2

Alexandria ALEX

Alex-ID: agm004908855 · Space group: P2/m (#10)

Basic Information

Formula
BaCo(PbBr4)2
Alex-ID
agm004908855
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
431.10
ų
Cell a
7.0590
Å
Cell b
6.7322
Å
Cell c
9.0741
Å
α angle
89.99
°
β angle
90.00
°
γ angle
88.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo(PbBr4)2
Ba
1.00 · 8.3%
Co
1.00 · 8.3%
Pb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-1.0012
eV/atom
Corrected total energy
-41.8606
eV
Raw total energy
-41.8606
eV

Electronic Structure

Indirect band gap
0.3955
eV
Direct band gap
0.4088
eV
DOS at Fermi level
0.7682
Total magnetisation
3.0046
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

CoBr2 BaBr2 PbBr2

Computed at

2022-12-21 01:02:11.967911

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: agm004908855).

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 agm004908855
data_agm004908855
_cell_length_a     7.05899
_cell_length_b     6.73216
_cell_length_c     9.07407
_cell_angle_alpha  89.98714
_cell_angle_beta   89.99652
_cell_angle_gamma  88.65195
_cell_volume       431.10094
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50003 0.49996 0.77274 1.00000
  Pb2 Pb 0.49997 0.50004 0.22726 1.00000
  Br1 Br 0.14914 0.77690 0.20415 1.00000
  Br2 Br 0.68749 0.76868 0.99992 1.00000
  Br3 Br 0.85065 0.22290 0.20409 1.00000
  Br4 Br 0.85086 0.22310 0.79585 1.00000
  Br5 Br 0.31251 0.23132 0.00008 1.00000
  Br6 Br 0.14935 0.77710 0.79591 1.00000
  Br7 Br 0.63452 0.72920 0.49998 1.00000
  Br8 Br 0.36548 0.27080 0.50002 1.00000
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