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BaTe(PbO4)2

Alexandria ALEX

Alex-ID: agm004900985 · Space group: P2/m (#10)

Basic Information

Formula
BaTe(PbO4)2
Alex-ID
agm004900985
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.73
ų
Cell a
5.0392
Å
Cell b
4.9569
Å
Cell c
7.3960
Å
α angle
89.93
°
β angle
89.97
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTe(PbO4)2
Ba
1.00 · 8.3%
Te
1.00 · 8.3%
Pb
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
-1.5805
eV/atom
Corrected total energy
-71.1133
eV
Raw total energy
-65.4950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
1.4943
Total magnetisation
0.5310
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

BaTePbO6 PbO2

Computed at

2023-01-07 15:54:06.355694

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: agm004900985).

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 agm004900985
data_agm004900985
_cell_length_a     5.03920
_cell_length_b     4.95691
_cell_length_c     7.39601
_cell_angle_alpha  89.92988
_cell_angle_beta   89.96732
_cell_angle_gamma  89.28189
_cell_volume       184.72941
_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 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.49987 0.49980 0.76372 1.00000
  Pb2 Pb 0.50013 0.50020 0.23628 1.00000
  O1 O 0.15906 0.78773 0.19413 1.00000
  O2 O 0.69043 0.74082 0.99985 1.00000
  O3 O 0.84016 0.21141 0.19393 1.00000
  O4 O 0.84094 0.21227 0.80587 1.00000
  O5 O 0.30957 0.25918 0.00015 1.00000
  O6 O 0.15984 0.78859 0.80607 1.00000
  O7 O 0.53418 0.74879 0.50003 1.00000
  O8 O 0.46582 0.25121 0.49997 1.00000
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