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AgSbTe3Pb

Alexandria ALEX

Alex-ID: agm003200326 · Space group: Imm2 (#44)

Basic Information

Formula
AgSbTe3Pb
Alex-ID
agm003200326
Elements
4
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
185.11
ų
Cell a
7.6785
Å
Cell b
7.6785
Å
Cell c
7.6785
Å
α angle
146.45
°
β angle
131.70
°
γ angle
60.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSbTe3Pb
Ag
1.00 · 16.7%
Sb
1.00 · 16.7%
Te
3.00 · 50.0%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-21.0589
eV
Raw total energy
-21.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1385
eV
DOS at Fermi level
1.7074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_78_spg44

Decomposition

Ag2Te Sb2Te3 TePb

Computed at

2021-12-02 22:06:56.625988

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: agm003200326).

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 agm003200326
data_agm003200326
_cell_length_a     7.67848
_cell_length_b     7.67848
_cell_length_c     7.67848
_cell_angle_alpha  146.44531
_cell_angle_beta   131.70379
_cell_angle_gamma  60.09004
_cell_volume       185.10627
_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 0.00583 0.00583 0.00000 1.00000
  Sb1 Sb 0.32928 0.32928 0.00000 1.00000
  Te1 Te 0.84535 0.34535 0.50000 1.00000
  Te2 Te 0.48588 0.98588 0.50000 1.00000
  Te3 Te 0.15950 0.65950 0.50000 1.00000
  Pb1 Pb 0.67416 0.67416 0.00000 1.00000
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