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BaTe4Pb3

Alexandria ALEX

Alex-ID: agm006041990 · Space group: Cmmm (#65)

Basic Information

Formula
BaTe4Pb3
Alex-ID
agm006041990
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
300.47
ų
Cell a
4.7258
Å
Cell b
8.2090
Å
Cell c
8.2090
Å
α angle
70.65
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTe4Pb3
Pb
3.00 · 37.5%
Te
4.00 · 50.0%
Ba
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.7291
eV/atom
Corrected total energy
-31.4472
eV
Raw total energy
-31.4472
eV

Electronic Structure

Indirect band gap
1.0958
eV
Direct band gap
1.1361
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

TePb BaTe

Computed at

2023-10-07 03:19:27.944980

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: agm006041990).

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 agm006041990
data_agm006041990
_cell_length_a     4.72582
_cell_length_b     8.20897
_cell_length_c     8.20897
_cell_angle_alpha  70.65210
_cell_angle_beta   90.02215
_cell_angle_gamma  90.02213
_cell_volume       300.47464
_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
  Pb1 Pb 0.49997 0.00014 0.49995 1.00000
  Pb2 Pb 0.99973 0.00027 0.99981 1.00000
  Pb3 Pb 0.00022 0.50027 0.49981 1.00000
  Te1 Te 0.99996 0.76267 0.73743 1.00000
  Te2 Te 0.49981 0.75665 0.25691 1.00000
  Te3 Te 0.99996 0.23762 0.26247 1.00000
  Te4 Te 0.50005 0.24317 0.74343 1.00000
  Ba1 Ba 0.49996 0.50014 0.99995 1.00000
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