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Ti2Ag2Te6Pd

Alexandria ALEX

Alex-ID: agm004580470 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Ag2Te6Pd
Alex-ID
agm004580470
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.39
ų
Cell a
6.8007
Å
Cell b
6.8007
Å
Cell c
7.7276
Å
α angle
98.70
°
β angle
98.70
°
γ angle
121.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ag2Te6Pd
Ti
2.00 · 18.2%
Ag
2.00 · 18.2%
Te
6.00 · 54.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.3362
eV/atom
Corrected total energy
-49.2337
eV
Raw total energy
-49.2337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.7835
Total magnetisation
0.9047
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

TiTe2 Te2Pd Ag

Computed at

2022-06-25 03:35:51.207106

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: agm004580470).

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 agm004580470
data_agm004580470
_cell_length_a     6.80068
_cell_length_b     6.80068
_cell_length_c     7.72756
_cell_angle_alpha  98.70105
_cell_angle_beta   98.70105
_cell_angle_gamma  121.03959
_cell_volume       291.39220
_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 0.34025 0.65975 0.50000 1.00000
  Ti2 Ti 0.65975 0.34025 0.50000 1.00000
  Ag1 Ag 0.82838 0.17162 0.00000 1.00000
  Ag2 Ag 0.17162 0.82838 0.00000 1.00000
  Te1 Te 0.75928 0.75928 0.72687 1.00000
  Te2 Te 0.07397 0.41460 0.72564 1.00000
  Te3 Te 0.24072 0.24072 0.27313 1.00000
  Te4 Te 0.41460 0.07397 0.72564 1.00000
  Te5 Te 0.92603 0.58540 0.27436 1.00000
  Te6 Te 0.58540 0.92603 0.27436 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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