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Ag4Te3As

Alexandria ALEX

Alex-ID: agm006100604 · Space group: Cc (#9)

Basic Information

Formula
Ag4Te3As
Alex-ID
agm006100604
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
443.47
ų
Cell a
7.1985
Å
Cell b
7.7411
Å
Cell c
9.0318
Å
α angle
94.94
°
β angle
90.00
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Te3As
As
2.00 · 12.5%
Te
6.00 · 37.5%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-50.6237
eV
Raw total energy
-50.6237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.8411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1166_spg9

Decomposition

Te3As2 Ag2Te As

Computed at

2023-09-15 02:31:26.972172

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: agm006100604).

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 agm006100604
data_agm006100604
_cell_length_a     7.19853
_cell_length_b     7.74113
_cell_length_c     9.03178
_cell_angle_alpha  94.94304
_cell_angle_beta   90.00003
_cell_angle_gamma  117.70730
_cell_volume       443.46801
_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
  As1 As 0.72999 0.06268 0.67687 1.00000
  As2 As 0.33269 0.06268 0.17687 1.00000
  Te1 Te 0.67987 0.28615 0.89999 1.00000
  Te2 Te 0.60628 0.28615 0.39999 1.00000
  Te3 Te 0.35775 0.63324 0.53743 1.00000
  Te4 Te 0.27548 0.63324 0.03743 1.00000
  Te5 Te 0.92581 0.90405 0.82207 1.00000
  Te6 Te 0.97823 0.90405 0.32207 1.00000
  Ag1 Ag 0.26050 0.25094 0.95613 1.00000
  Ag2 Ag 0.99044 0.25094 0.45613 1.00000
  Ag3 Ag 0.54688 0.48409 0.72336 1.00000
  Ag4 Ag 0.93721 0.48409 0.22336 1.00000
  Ag5 Ag 0.08213 0.43051 0.75904 1.00000
  Ag6 Ag 0.34837 0.43051 0.25904 1.00000
  Ag7 Ag 0.02925 0.72808 0.57495 1.00000
  Ag8 Ag 0.69883 0.72808 0.07495 1.00000
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