Navigation

HEAS Data Platform · Materials Science Database

Ag4Te2Br

Alexandria ALEX

Alex-ID: agm003457828 · Space group: C2/m (#12)

Basic Information

Formula
Ag4Te2Br
Alex-ID
agm003457828
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.72
ų
Cell a
8.3747
Å
Cell b
8.3793
Å
Cell c
8.2823
Å
α angle
117.53
°
β angle
121.50
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Te2Br
Ag
8.00 · 57.1%
Te
4.00 · 28.6%
Br
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.0295
eV/atom
Corrected total energy
-39.1352
eV
Raw total energy
-39.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ag10Te4Br3 Ag2Te Te

Computed at

2022-02-16 04:42:08.041078

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: agm003457828).

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 agm003457828
data_agm003457828
_cell_length_a     8.37466
_cell_length_b     8.37935
_cell_length_c     8.28228
_cell_angle_alpha  117.53131
_cell_angle_beta   121.49719
_cell_angle_gamma  89.91623
_cell_volume       416.71941
_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 0.86621 0.13227 0.26901 1.00000
  Ag2 Ag 0.38386 0.61767 0.23104 1.00000
  Ag3 Ag 0.86559 0.59894 0.73291 1.00000
  Ag4 Ag 0.86292 0.13332 0.72699 1.00000
  Ag5 Ag 0.40481 0.13383 0.27140 1.00000
  Ag6 Ag 0.38433 0.15109 0.76703 1.00000
  Ag7 Ag 0.38709 0.61679 0.77312 1.00000
  Ag8 Ag 0.84518 0.61608 0.22850 1.00000
  Te1 Te 0.62496 0.37499 0.74994 1.00000
  Te2 Te 0.62505 0.87501 0.25007 1.00000
  Te3 Te 0.62501 0.37496 0.24997 1.00000
  Te4 Te 0.12498 0.37503 0.75002 1.00000
  Br1 Br 0.25277 0.75864 0.49927 1.00000
  Br2 Br 0.99724 0.99137 0.00073 1.00000
Get direct link