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Ti(AgTe)3

Alexandria ALEX

Alex-ID: agm071217153 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ti(AgTe)3
Alex-ID
agm071217153
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,125.47
ų
Cell a
10.4019
Å
Cell b
10.4019
Å
Cell c
10.4019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(AgTe)3
Ti
4.00 · 14.3%
Ag
12.00 · 42.9%
Te
12.00 · 42.9%

Energy & Stability

Energy above hull
0.3085
eV/atom
Formation energy
-0.0167
eV/atom
Corrected total energy
-103.9636
eV
Raw total energy
-103.9636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1490
eV
DOS at Fermi level
6.3370
Total magnetisation
3.9058
μB

Additional Information

Prototype ID

AB3C3_2851_spg212

Decomposition

Ti(AgTe)4 Ag TiTe2

Computed at

2024-08-07 08:17:35.618320

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: agm071217153).

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 agm071217153
data_agm071217153
_cell_length_a     10.40187
_cell_length_b     10.40187
_cell_length_c     10.40187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1125.47051
_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
  Ti1 Ti 0.12500 0.12500 0.12500 1.00000
  Ti2 Ti 0.37500 0.87500 0.62500 1.00000
  Ti3 Ti 0.87500 0.62500 0.37500 1.00000
  Ti4 Ti 0.62500 0.37500 0.87500 1.00000
  Ag1 Ag 0.12500 0.75809 0.49191 1.00000
  Ag2 Ag 0.37500 0.24191 0.99191 1.00000
  Ag3 Ag 0.87500 0.25809 0.00809 1.00000
  Ag4 Ag 0.62500 0.74191 0.50809 1.00000
  Ag5 Ag 0.49191 0.12500 0.75809 1.00000
  Ag6 Ag 0.99191 0.37500 0.24191 1.00000
  Ag7 Ag 0.00809 0.87500 0.25809 1.00000
  Ag8 Ag 0.50809 0.62500 0.74191 1.00000
  Ag9 Ag 0.75809 0.49191 0.12500 1.00000
  Ag10 Ag 0.24191 0.99191 0.37500 1.00000
  Ag11 Ag 0.25809 0.00809 0.87500 1.00000
  Ag12 Ag 0.74191 0.50809 0.62500 1.00000
  Te1 Te 0.12500 0.30545 0.94455 1.00000
  Te2 Te 0.37500 0.69455 0.44455 1.00000
  Te3 Te 0.87500 0.80545 0.55545 1.00000
  Te4 Te 0.62500 0.19455 0.05545 1.00000
  Te5 Te 0.94455 0.12500 0.30545 1.00000
  Te6 Te 0.44455 0.37500 0.69455 1.00000
  Te7 Te 0.55545 0.87500 0.80545 1.00000
  Te8 Te 0.05545 0.62500 0.19455 1.00000
  Te9 Te 0.30545 0.94455 0.12500 1.00000
  Te10 Te 0.69455 0.44455 0.37500 1.00000
  Te11 Te 0.80545 0.55545 0.87500 1.00000
  Te12 Te 0.19455 0.05545 0.62500 1.00000
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