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Tb4Pb3O2

Alexandria ALEX

Alex-ID: agm005643537 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pb3O2
Alex-ID
agm005643537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.67
ų
Cell a
3.7709
Å
Cell b
7.3061
Å
Cell c
9.2043
Å
α angle
66.81
°
β angle
78.18
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pb3O2
Tb
4.00 · 44.4%
Pb
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-1.7331
eV/atom
Corrected total energy
-55.1683
eV
Raw total energy
-53.7637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
4.7770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

TbPb Tb2PbO2

Computed at

2023-06-27 20:02:11.591933

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: agm005643537).

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 agm005643537
data_agm005643537
_cell_length_a     3.77091
_cell_length_b     7.30607
_cell_length_c     9.20426
_cell_angle_alpha  66.80714
_cell_angle_beta   78.17953
_cell_angle_gamma  75.04463
_cell_volume       223.66708
_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
  Tb1 Tb 0.29424 0.26826 0.14326 1.00000
  Tb2 Tb 0.70576 0.73174 0.85674 1.00000
  Tb3 Tb 0.13078 0.16576 0.57269 1.00000
  Tb4 Tb 0.86922 0.83424 0.42731 1.00000
  Pb1 Pb 0.41258 0.44623 0.72860 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.58742 0.55377 0.27140 1.00000
  O1 O 0.29934 0.02200 0.37931 1.00000
  O2 O 0.70066 0.97800 0.62069 1.00000
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