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AlTcPbO6

Alexandria ALEX

Alex-ID: agm005083195 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
AlTcPbO6
Alex-ID
agm005083195
Elements
4
Sites
9
Space group
P3 (#143)
Crystal system
trigonal
Volume
121.38
ų
Cell a
5.1115
Å
Cell b
5.1115
Å
Cell c
5.3645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTcPbO6
Al
1.00 · 11.1%
Tc
1.00 · 11.1%
Pb
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-2.1640
eV/atom
Corrected total energy
-67.0453
eV
Raw total energy
-62.8316
eV

Electronic Structure

Indirect band gap
0.6181
eV
Direct band gap
1.0571
eV
DOS at Fermi level
-0.0499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Tc2PbO8 Al2PbO4

Computed at

2022-12-16 23:51:14.933798

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: agm005083195).

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 agm005083195
data_agm005083195
_cell_length_a     5.11148
_cell_length_b     5.11150
_cell_length_c     5.36451
_cell_angle_alpha  90.00026
_cell_angle_beta   89.99989
_cell_angle_gamma  59.99932
_cell_volume       121.38174
_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 0.66664 0.66667 0.47062 1.00000
  Tc1 Tc 0.33331 0.33334 0.52647 1.00000
  Pb1 Pb 0.99998 0.00000 0.04662 1.00000
  O1 O 0.00635 0.38376 0.29465 1.00000
  O2 O 0.38774 0.99560 0.69075 1.00000
  O3 O 0.61661 0.38778 0.69075 1.00000
  O4 O 0.99556 0.61664 0.69075 1.00000
  O5 O 0.38373 0.60987 0.29466 1.00000
  O6 O 0.60984 0.00638 0.29466 1.00000
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