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Ag3BiTe3

Alexandria ALEX

Alex-ID: agm003548890 · Space group: R-3 (#148)

Basic Information

Formula
Ag3BiTe3
Alex-ID
agm003548890
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
408.65
ų
Cell a
7.8841
Å
Cell b
7.8841
Å
Cell c
8.8514
Å
α angle
63.55
°
β angle
63.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3BiTe3
Ag
6.00 · 42.9%
Bi
2.00 · 14.3%
Te
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.1033
eV/atom
Corrected total energy
-45.1653
eV
Raw total energy
-45.1653
eV

Electronic Structure

Indirect band gap
0.9149
eV
Direct band gap
0.9452
eV
DOS at Fermi level
-0.1027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Bi2Te3 Ag2Te

Computed at

2022-03-23 07:50:33.776869

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: agm003548890).

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 agm003548890
data_agm003548890
_cell_length_a     7.88409
_cell_length_b     7.88409
_cell_length_c     8.85138
_cell_angle_alpha  63.55365
_cell_angle_beta   63.55365
_cell_angle_gamma  60.00000
_cell_volume       408.64698
_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 0.49586 0.77570 0.60129 1.00000
  Ag2 Ag 0.77570 0.12716 0.60129 1.00000
  Ag3 Ag 0.12716 0.49586 0.60129 1.00000
  Ag4 Ag 0.87284 0.50414 0.39871 1.00000
  Ag5 Ag 0.22430 0.87284 0.39871 1.00000
  Ag6 Ag 0.50414 0.22430 0.39871 1.00000
  Bi1 Bi 0.33217 0.33217 0.00350 1.00000
  Bi2 Bi 0.66783 0.66783 0.99650 1.00000
  Te1 Te 0.24605 0.60257 0.22425 1.00000
  Te2 Te 0.92714 0.24605 0.22425 1.00000
  Te3 Te 0.60257 0.92714 0.22425 1.00000
  Te4 Te 0.39743 0.07286 0.77575 1.00000
  Te5 Te 0.07286 0.75395 0.77575 1.00000
  Te6 Te 0.75395 0.39743 0.77575 1.00000
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