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Tb2Ce4Pb3O2

Alexandria ALEX

Alex-ID: agm004489754 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Ce4Pb3O2
Alex-ID
agm004489754
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.94
ų
Cell a
4.7382
Å
Cell b
4.7382
Å
Cell c
13.5145
Å
α angle
100.10
°
β angle
100.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce4Pb3O2
Tb
2.00 · 18.2%
Ce
4.00 · 36.4%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-1.3999
eV/atom
Corrected total energy
-69.4401
eV
Raw total energy
-68.0355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
22.7972
Total magnetisation
3.9158
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ce2Pb Ce5Pb4 Tb5Pb3 Tb2O3

Computed at

2022-06-18 05:07:47.082620

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: agm004489754).

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 agm004489754
data_agm004489754
_cell_length_a     4.73820
_cell_length_b     4.73820
_cell_length_c     13.51449
_cell_angle_alpha  100.09616
_cell_angle_beta   100.09616
_cell_angle_gamma  90.00000
_cell_volume       293.93577
_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 0.30417 0.30417 0.60834 1.00000
  Tb2 Tb 0.69583 0.69583 0.39166 1.00000
  Ce1 Ce 0.41415 0.91415 0.82830 1.00000
  Ce2 Ce 0.91415 0.41415 0.82830 1.00000
  Ce3 Ce 0.08585 0.58585 0.17170 1.00000
  Ce4 Ce 0.58585 0.08585 0.17170 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.18123 0.18123 0.36246 1.00000
  Pb3 Pb 0.81877 0.81877 0.63754 1.00000
  O1 O 0.39475 0.39475 0.78950 1.00000
  O2 O 0.60525 0.60525 0.21050 1.00000
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