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SrTc2PbO8

Alexandria ALEX

Alex-ID: agm004875402 · Space group: I-4 (#82)

Basic Information

Formula
SrTc2PbO8
Alex-ID
agm004875402
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
184.88
ų
Cell a
5.4838
Å
Cell b
5.4838
Å
Cell c
7.2685
Å
α angle
112.16
°
β angle
112.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTc2PbO8
Sr
1.00 · 8.3%
Tc
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-2.1527
eV/atom
Corrected total energy
-91.6277
eV
Raw total energy
-86.0094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
5.0653
Total magnetisation
2.0353
μB

Additional Information

Prototype ID

ABC2D8_848_spg82

Decomposition

SrTcO4 TcO2 Sr(TcO4)2 PbO

Computed at

2023-01-07 12:51:20.549254

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: agm004875402).

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 agm004875402
data_agm004875402
_cell_length_a     5.48383
_cell_length_b     5.48383
_cell_length_c     7.26846
_cell_angle_alpha  112.16251
_cell_angle_beta   112.16251
_cell_angle_gamma  90.00000
_cell_volume       184.87618
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  O1 O 0.71478 0.81885 0.15218 1.00000
  O2 O 0.43740 0.33332 0.15218 1.00000
  O3 O 0.56991 0.69420 0.65627 1.00000
  O4 O 0.08637 0.96207 0.65627 1.00000
  O5 O 0.03793 0.43009 0.34373 1.00000
  O6 O 0.30580 0.91363 0.34373 1.00000
  O7 O 0.18115 0.56260 0.84782 1.00000
  O8 O 0.66668 0.28522 0.84782 1.00000
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