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AlTc(PbO3)2

Alexandria ALEX

Alex-ID: agm004936097 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AlTc(PbO3)2
Alex-ID
agm004936097
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
257.27
ų
Cell a
5.6615
Å
Cell b
5.6615
Å
Cell c
9.8278
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTc(PbO3)2
Al
2.00 · 10.0%
Tc
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-1.9978
eV/atom
Corrected total energy
-142.5115
eV
Raw total energy
-134.0840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5201
Total magnetisation
4.0129
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Tc2PbO8 Al8(Pb3O7)3 TcO2 PbO

Computed at

2022-07-29 06:43:57.002684

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: agm004936097).

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 agm004936097
data_agm004936097
_cell_length_a     5.66146
_cell_length_b     5.66146
_cell_length_c     9.82776
_cell_angle_alpha  73.25970
_cell_angle_beta   73.25970
_cell_angle_gamma  60.00000
_cell_volume       257.26877
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.59515 0.59515 0.21454 1.00000
  Tc2 Tc 0.40485 0.40485 0.78546 1.00000
  Pb1 Pb 0.86757 0.86757 0.39728 1.00000
  Pb2 Pb 0.13243 0.13243 0.60272 1.00000
  Pb3 Pb 0.72651 0.72651 0.82047 1.00000
  Pb4 Pb 0.27349 0.27349 0.17953 1.00000
  O1 O 0.84968 0.38986 0.37059 1.00000
  O2 O 0.38986 0.84968 0.37059 1.00000
  O3 O 0.38986 0.38986 0.37059 1.00000
  O4 O 0.15032 0.61014 0.62941 1.00000
  O5 O 0.61014 0.15032 0.62941 1.00000
  O6 O 0.61014 0.61014 0.62941 1.00000
  O7 O 0.71692 0.20053 0.88202 1.00000
  O8 O 0.20053 0.71692 0.88202 1.00000
  O9 O 0.20053 0.20053 0.88202 1.00000
  O10 O 0.28308 0.79947 0.11798 1.00000
  O11 O 0.79947 0.28308 0.11798 1.00000
  O12 O 0.79947 0.79947 0.11798 1.00000
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