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BaFeCuPb2ClO5

Alexandria ALEX

Alex-ID: agm005508655 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
BaFeCuPb2ClO5
Alex-ID
agm005508655
Elements
6
Sites
11
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
183.84
ų
Cell a
3.9647
Å
Cell b
3.9647
Å
Cell c
11.6957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeCuPb2ClO5
Ba
1.00 · 9.1%
Fe
1.00 · 9.1%
Cu
1.00 · 9.1%
Pb
2.00 · 18.2%
Cl
1.00 · 9.1%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.7977
eV/atom
Corrected total energy
-67.7818
eV
Raw total energy
-61.5373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
1.3360
Total magnetisation
5.1406
μB

Additional Information

Prototype ID

ABCDE2F5_0_spg99

Decomposition

FeCuO2 Ba(FeO2)2 BaCuClO2 PbO BaCl2

Computed at

2023-03-15 10:37:46.590687

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: agm005508655).

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 agm005508655
data_agm005508655
_cell_length_a     3.96470
_cell_length_b     3.96470
_cell_length_c     11.69572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.84279
_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 0.50000 0.50000 0.52075 1.00000
  Fe1 Fe 0.00000 0.00000 0.32543 1.00000
  Cu1 Cu 0.00000 0.00000 0.69329 1.00000
  Pb1 Pb 0.50000 0.50000 0.83603 1.00000
  Pb2 Pb 0.50000 0.50000 0.16192 1.00000
  Cl1 Cl 0.00000 0.00000 0.99577 1.00000
  O1 O 0.00000 0.50000 0.70834 1.00000
  O2 O 0.50000 0.00000 0.70834 1.00000
  O3 O 0.00000 0.50000 0.28257 1.00000
  O4 O 0.50000 0.00000 0.28257 1.00000
  O5 O 0.00000 0.00000 0.48499 1.00000
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