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SrAgSbTe3

Alexandria ALEX

Alex-ID: agm005035659 · Space group: P2_1/m (#11)

Basic Information

Formula
SrAgSbTe3
Alex-ID
agm005035659
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
390.64
ų
Cell a
4.4703
Å
Cell b
9.0877
Å
Cell c
9.8304
Å
α angle
102.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgSbTe3
Sr
2.00 · 16.7%
Ag
2.00 · 16.7%
Sb
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.6165
eV/atom
Corrected total energy
-43.5748
eV
Raw total energy
-43.5748
eV

Electronic Structure

Indirect band gap
0.5282
eV
Direct band gap
0.6181
eV
DOS at Fermi level
0.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Sr(AgTe)2 SrTe Sb2Te3

Computed at

2022-07-09 21:09:19.628323

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: agm005035659).

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 agm005035659
data_agm005035659
_cell_length_a     4.47034
_cell_length_b     9.08774
_cell_length_c     9.83037
_cell_angle_alpha  101.99654
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.63970
_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
  Sr1 Sr 0.75000 0.82162 0.74352 1.00000
  Sr2 Sr 0.25000 0.17838 0.25648 1.00000
  Ag1 Ag 0.25000 0.07414 0.58339 1.00000
  Ag2 Ag 0.75000 0.92586 0.41661 1.00000
  Sb1 Sb 0.25000 0.66834 0.14865 1.00000
  Sb2 Sb 0.75000 0.33166 0.85135 1.00000
  Te1 Te 0.25000 0.74749 0.48131 1.00000
  Te2 Te 0.75000 0.89261 0.11356 1.00000
  Te3 Te 0.75000 0.43105 0.16227 1.00000
  Te4 Te 0.75000 0.25251 0.51869 1.00000
  Te5 Te 0.25000 0.56895 0.83773 1.00000
  Te6 Te 0.25000 0.10739 0.88644 1.00000
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