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Ag3(SbTe2)2

Alexandria ALEX

Alex-ID: agm003340982 · Space group: P4_2/mmc (#131)

Basic Information

Formula
Ag3(SbTe2)2
Alex-ID
agm003340982
Elements
3
Sites
18
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
500.61
ų
Cell a
6.1774
Å
Cell b
9.0023
Å
Cell c
9.0022
Å
α angle
90.09
°
β angle
89.96
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(SbTe2)2
Ag
6.00 · 33.3%
Sb
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1254
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-58.0750
eV
Raw total energy
-58.0750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_281_spg131

Decomposition

Sb2Te3 Ag Ag2Te

Computed at

2022-01-26 22:26:53.794910

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: agm003340982).

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 agm003340982
data_agm003340982
_cell_length_a     6.17735
_cell_length_b     9.00225
_cell_length_c     9.00224
_cell_angle_alpha  90.08526
_cell_angle_beta   89.95549
_cell_angle_gamma  89.95558
_cell_volume       500.61440
_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 0.99985 0.00032 0.24704 1.00000
  Ag2 Ag 0.50015 0.75295 0.99968 1.00000
  Ag3 Ag 0.00015 0.99968 0.75296 1.00000
  Ag4 Ag 0.49985 0.24705 0.00032 1.00000
  Ag5 Ag 0.25000 0.50010 0.49990 1.00000
  Ag6 Ag 0.75000 0.49990 0.50010 1.00000
  Sb1 Sb 0.50002 0.18841 0.50045 1.00000
  Sb2 Sb 0.99998 0.49956 0.81159 1.00000
  Sb3 Sb 0.49998 0.81159 0.49955 1.00000
  Sb4 Sb 0.00002 0.50044 0.18841 1.00000
  Te1 Te 0.50009 0.00008 0.22056 1.00000
  Te2 Te 0.99991 0.77944 0.99992 1.00000
  Te3 Te 0.49991 0.99992 0.77944 1.00000
  Te4 Te 0.00009 0.22056 0.00008 1.00000
  Te5 Te 0.00005 0.21314 0.50036 1.00000
  Te6 Te 0.49996 0.49964 0.78686 1.00000
  Te7 Te 0.99995 0.78686 0.49964 1.00000
  Te8 Te 0.50004 0.50036 0.21314 1.00000
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