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SrTcPbO6

Alexandria ALEX

Alex-ID: agm005083183 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
SrTcPbO6
Alex-ID
agm005083183
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
135.52
ų
Cell a
5.7453
Å
Cell b
5.7453
Å
Cell c
4.7414
Å
α angle
89.99
°
β angle
90.01
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTcPbO6
Sr
1.00 · 11.1%
Tc
1.00 · 11.1%
Pb
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2814
eV/atom
Formation energy
-1.8945
eV/atom
Corrected total energy
-62.5636
eV
Raw total energy
-58.3499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Sr2PbO4 Sr2Pb3O8 Sr(TcO4)2 PbO

Computed at

2022-12-18 03:55:58.352953

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: agm005083183).

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 agm005083183
data_agm005083183
_cell_length_a     5.74533
_cell_length_b     5.74534
_cell_length_c     4.74139
_cell_angle_alpha  89.99239
_cell_angle_beta   90.00733
_cell_angle_gamma  59.98320
_cell_volume       135.51670
_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
  Sr1 Sr 0.66659 0.66662 0.49998 1.00000
  Tc1 Tc 0.33328 0.33331 0.49999 1.00000
  Pb1 Pb 0.99990 0.99994 0.99999 1.00000
  O1 O 0.06758 0.31942 0.26974 1.00000
  O2 O 0.31939 0.06761 0.73024 1.00000
  O3 O 0.61303 0.31939 0.73025 1.00000
  O4 O 0.06751 0.61315 0.73005 1.00000
  O5 O 0.31935 0.61307 0.26973 1.00000
  O6 O 0.61312 0.06755 0.26993 1.00000
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