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TbTe2PbO8

Alexandria ALEX

Alex-ID: agm004878034 · Space group: P-3m1 (#164)

Basic Information

Formula
TbTe2PbO8
Alex-ID
agm004878034
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
232.48
ų
Cell a
6.0807
Å
Cell b
6.0807
Å
Cell c
7.2602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTe2PbO8
Tb
1.00 · 8.3%
Te
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2352
eV/atom
Formation energy
-1.8469
eV/atom
Corrected total energy
-76.4530
eV
Raw total energy
-70.8347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

TePbO4 Tb2Te5O13 Te2O5 Tb2TeO6

Computed at

2023-01-07 15:48:52.455635

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: agm004878034).

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 agm004878034
data_agm004878034
_cell_length_a     6.08072
_cell_length_b     6.08072
_cell_length_c     7.26022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.48244
_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 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.66667 0.33333 0.21679 1.00000
  Te2 Te 0.33333 0.66667 0.78321 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33333 0.66667 0.03519 1.00000
  O2 O 0.31904 0.16012 0.28970 1.00000
  O3 O 0.83988 0.15893 0.28970 1.00000
  O4 O 0.66667 0.33333 0.96481 1.00000
  O5 O 0.16012 0.84107 0.71030 1.00000
  O6 O 0.68096 0.83988 0.71030 1.00000
  O7 O 0.15893 0.31904 0.71030 1.00000
  O8 O 0.84107 0.68096 0.28970 1.00000
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