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Sc3AlAg3Te8

Alexandria ALEX

Alex-ID: agm004697384 · Space group: R-3m (#166)

Basic Information

Formula
Sc3AlAg3Te8
Alex-ID
agm004697384
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
420.79
ų
Cell a
8.3063
Å
Cell b
8.3068
Å
Cell c
8.5235
Å
α angle
119.21
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlAg3Te8
Sc
3.00 · 20.0%
Al
1.00 · 6.7%
Ag
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.6250
eV/atom
Corrected total energy
-65.8019
eV
Raw total energy
-65.8019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

AlAgTe2 Sc2Te3 Te Ag2Te

Computed at

2022-07-01 11:20:01.655542

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: agm004697384).

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 agm004697384
data_agm004697384
_cell_length_a     8.30625
_cell_length_b     8.30680
_cell_length_c     8.52353
_cell_angle_alpha  119.20627
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99784
_cell_volume       420.78925
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25430 0.50860 0.26323 1.00000
  Te2 Te 0.74570 0.49140 0.73677 1.00000
  Te3 Te 0.76099 0.52199 0.26453 1.00000
  Te4 Te 0.23901 0.47801 0.73547 1.00000
  Te5 Te 0.76100 0.00314 0.26451 1.00000
  Te6 Te 0.23900 0.99686 0.73549 1.00000
  Te7 Te 0.24214 0.00314 0.26451 1.00000
  Te8 Te 0.75786 0.99686 0.73549 1.00000
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