Navigation

HEAS Data Platform · Materials Science Database

Ti(AgSe2)2

Alexandria ALEX

Alex-ID: agm096158926 · Space group: P-1 (#2)

Basic Information

Formula
Ti(AgSe2)2
Alex-ID
agm096158926
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.03
ų
Cell a
3.7646
Å
Cell b
6.4522
Å
Cell c
7.0374
Å
α angle
81.43
°
β angle
96.13
°
γ angle
99.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(AgSe2)2
Ti
1.00 · 14.3%
Ag
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.4103
eV/atom
Corrected total energy
-30.4318
eV
Raw total energy
-30.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
3.0813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

TiSe5 Ag2Se TiSe2

Computed at

2025-04-11 13:52:36

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: agm096158926).

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 agm096158926
data_agm096158926
_cell_length_a     3.76458
_cell_length_b     6.45217
_cell_length_c     7.03740
_cell_angle_alpha  81.43195
_cell_angle_beta   96.13196
_cell_angle_gamma  99.68623
_cell_volume       166.03192
_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 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.41542 0.33413 0.81448 1.00000
  Se2 Se 0.01418 0.20593 0.28983 1.00000
  Se3 Se 0.98582 0.79407 0.71017 1.00000
  Se4 Se 0.58458 0.66587 0.18552 1.00000
Get direct link