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Ti(AgSe)5

Alexandria ALEX

Alex-ID: agm003672587 · Space group: C2/m (#12)

Basic Information

Formula
Ti(AgSe)5
Alex-ID
agm003672587
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.66
ų
Cell a
4.7812
Å
Cell b
7.6174
Å
Cell c
7.7044
Å
α angle
103.98
°
β angle
90.00
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(AgSe)5
Ti
1.00 · 9.1%
Ag
5.00 · 45.5%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.2354
eV/atom
Corrected total energy
-42.1934
eV
Raw total energy
-42.1934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_61_spg12

Decomposition

TiSe5 Ag2Se TiSe2

Computed at

2022-04-09 18:51:00.674170

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: agm003672587).

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 agm003672587
data_agm003672587
_cell_length_a     4.78120
_cell_length_b     7.61742
_cell_length_c     7.70443
_cell_angle_alpha  103.97747
_cell_angle_beta   90.00000
_cell_angle_gamma  108.29039
_cell_volume       257.65687
_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 0.00000 0.00000 1.00000
  Ag1 Ag 0.67555 0.35110 0.46516 1.00000
  Ag2 Ag 0.71605 0.43210 0.86780 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.28395 0.56790 0.13220 1.00000
  Ag5 Ag 0.32445 0.64890 0.53484 1.00000
  Se1 Se 0.86604 0.73207 0.18163 1.00000
  Se2 Se 0.86982 0.73964 0.68308 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.13018 0.26036 0.31692 1.00000
  Se5 Se 0.13396 0.26793 0.81837 1.00000
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