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Ba2TbCu3PbO7

Alexandria ALEX

Alex-ID: agm010386201 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ba2TbCu3PbO7
Alex-ID
agm010386201
Elements
5
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
216.11
ų
Cell a
14.5840
Å
Cell b
14.5840
Å
Cell c
3.8898
Å
α angle
82.79
°
β angle
82.79
°
γ angle
15.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbCu3PbO7
Ba
2.00 · 14.3%
Tb
1.00 · 7.1%
Cu
3.00 · 21.4%
Pb
1.00 · 7.1%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1251
eV/atom
Corrected total energy
-89.1250
eV
Raw total energy
-84.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.7267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E7_3_spg8

Decomposition

Ba2TbCu3PbO7

Computed at

2024-05-10 12:53:29.965085

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: agm010386201).

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 agm010386201
data_agm010386201
_cell_length_a     14.58402
_cell_length_b     14.58402
_cell_length_c     3.88977
_cell_angle_alpha  82.79464
_cell_angle_beta   82.79464
_cell_angle_gamma  15.26819
_cell_volume       216.11489
_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 0.68946 0.68946 0.32352 1.00000
  Ba2 Ba 0.42801 0.42801 0.56901 1.00000
  Tb1 Tb 0.55826 0.55826 0.44577 1.00000
  Cu1 Cu 0.99994 0.99994 0.00031 1.00000
  Cu2 Cu 0.84690 0.84690 0.17417 1.00000
  Cu3 Cu 0.11607 0.11607 0.89195 1.00000
  Pb1 Pb 0.28621 0.28621 0.70491 1.00000
  O1 O 0.20886 0.20886 0.80697 1.00000
  O2 O 0.91007 0.91007 0.07463 1.00000
  O3 O 0.50734 0.50734 0.99354 1.00000
  O4 O 0.00721 0.00721 0.49343 1.00000
  O5 O 0.10848 0.10848 0.39895 1.00000
  O6 O 0.60833 0.60833 0.89875 1.00000
  O7 O 0.78285 0.78285 0.30910 1.00000
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