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BaTc2PbO8

Alexandria ALEX

Alex-ID: agm004875413 · Space group: C2/m (#12)

Basic Information

Formula
BaTc2PbO8
Alex-ID
agm004875413
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.68
ų
Cell a
6.0568
Å
Cell b
6.3233
Å
Cell c
7.7210
Å
α angle
55.84
°
β angle
66.91
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTc2PbO8
Ba
1.00 · 8.3%
Tc
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-2.0981
eV/atom
Corrected total energy
-91.2058
eV
Raw total energy
-85.5875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
7.6814
Total magnetisation
1.9754
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

BaTcO4 TcO2 Ba(TcO4)2 PbO

Computed at

2023-01-07 14:25:02.924525

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: agm004875413).

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 agm004875413
data_agm004875413
_cell_length_a     6.05680
_cell_length_b     6.32330
_cell_length_c     7.72096
_cell_angle_alpha  55.83812
_cell_angle_beta   66.90660
_cell_angle_gamma  61.38467
_cell_volume       211.67847
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.28696 0.23604 0.19003 1.00000
  Tc2 Tc 0.71304 0.76396 0.80997 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.88412 0.51068 0.72109 1.00000
  O2 O 0.65488 0.59755 0.09270 1.00000
  O3 O 0.11588 0.48932 0.27891 1.00000
  O4 O 0.34512 0.40245 0.90730 1.00000
  O5 O 0.59096 0.00806 0.27436 1.00000
  O6 O 0.40904 0.99194 0.72564 1.00000
  O7 O 0.12662 0.00806 0.27436 1.00000
  O8 O 0.87338 0.99194 0.72564 1.00000
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