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AgBiTe3Pb

Alexandria ALEX

Alex-ID: agm003200328 · Space group: Imm2 (#44)

Basic Information

Formula
AgBiTe3Pb
Alex-ID
agm003200328
Elements
4
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
190.31
ų
Cell a
7.7307
Å
Cell b
7.7307
Å
Cell c
7.7307
Å
α angle
146.26
°
β angle
131.52
°
γ angle
60.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBiTe3Pb
Ag
1.00 · 16.7%
Bi
1.00 · 16.7%
Te
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-21.0836
eV
Raw total energy
-21.0836
eV

Electronic Structure

Indirect band gap
0.0533
eV
Direct band gap
0.2982
eV
DOS at Fermi level
1.0747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_78_spg44

Decomposition

Bi2Te4Pb Ag2Te TePb

Computed at

2021-12-02 22:08:29.156987

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: agm003200328).

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 agm003200328
data_agm003200328
_cell_length_a     7.73069
_cell_length_b     7.73069
_cell_length_c     7.73069
_cell_angle_alpha  146.26202
_cell_angle_beta   131.52392
_cell_angle_gamma  60.36198
_cell_volume       190.31277
_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
  Ag1 Ag 0.00300 0.00300 0.00000 1.00000
  Bi1 Bi 0.32798 0.32798 0.00000 1.00000
  Te1 Te 0.49123 0.99123 0.50000 1.00000
  Te2 Te 0.15667 0.65667 0.50000 1.00000
  Te3 Te 0.84676 0.34676 0.50000 1.00000
  Pb1 Pb 0.67435 0.67435 0.00000 1.00000
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