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Ag4TeBr3

Alexandria ALEX

Alex-ID: agm003559010 · Space group: Imm2 (#44)

Basic Information

Formula
Ag4TeBr3
Alex-ID
agm003559010
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
251.10
ų
Cell a
6.8881
Å
Cell b
6.8881
Å
Cell c
6.8881
Å
α angle
112.34
°
β angle
107.71
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4TeBr3
Ag
4.00 · 50.0%
Te
1.00 · 12.5%
Br
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.1267
eV/atom
Corrected total energy
-20.5791
eV
Raw total energy
-20.5791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_394_spg44

Decomposition

Ag10Te4Br3 Te AgBr

Computed at

2022-03-22 08:08:29.703371

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: agm003559010).

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 agm003559010
data_agm003559010
_cell_length_a     6.88811
_cell_length_b     6.88811
_cell_length_c     6.88811
_cell_angle_alpha  112.34379
_cell_angle_beta   107.71089
_cell_angle_gamma  108.39841
_cell_volume       251.09561
_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 0.25969 0.69084 0.95053 1.00000
  Ag2 Ag 0.25969 0.30916 0.56885 1.00000
  Ag3 Ag 0.51191 0.28791 0.22399 1.00000
  Ag4 Ag 0.93608 0.71208 0.22399 1.00000
  Te1 Te 0.98443 0.50000 0.48443 1.00000
  Br1 Br 0.56776 0.24200 0.80977 1.00000
  Br2 Br 0.06368 0.00000 0.06368 1.00000
  Br3 Br 0.56776 0.75800 0.32576 1.00000
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