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Ti5Cr3Se20

Alexandria ALEX

Alex-ID: agm008198060 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ti5Cr3Se20
Alex-ID
agm008198060
Elements
3
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
645.74
ų
Cell a
9.6233
Å
Cell b
3.5249
Å
Cell c
19.1075
Å
α angle
90.00
°
β angle
94.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Cr3Se20
Ti
5.00 · 17.9%
Cr
3.00 · 10.7%
Se
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.7406
eV/atom
Corrected total energy
-158.8927
eV
Raw total energy
-158.8927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
9.7076
Total magnetisation
6.7733
μB

Additional Information

Prototype ID

A3B5C20_4_spg6

Decomposition

TiSe5 CrSe2 TiSe2

Computed at

2024-12-12 09:54:08

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: agm008198060).

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 agm008198060
data_agm008198060
_cell_length_a     9.62330
_cell_length_b     3.52487
_cell_length_c     19.10753
_cell_angle_alpha  90.00000
_cell_angle_beta   94.93152
_cell_angle_gamma  90.00000
_cell_volume       645.74467
_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 0.40721 0.00000 0.68537 1.00000
  Ti2 Ti 0.89790 0.00000 0.18383 1.00000
  Ti3 Ti 0.10326 0.50000 0.81706 1.00000
  Ti4 Ti 0.59145 0.50000 0.31653 1.00000
  Ti5 Ti 0.11377 0.50000 0.54770 1.00000
  Cr1 Cr 0.60678 0.50000 0.05061 1.00000
  Cr2 Cr 0.39253 0.00000 0.95166 1.00000
  Cr3 Cr 0.88341 0.00000 0.44478 1.00000
  Se1 Se 0.56623 0.50000 0.62798 1.00000
  Se2 Se 0.05385 0.50000 0.12494 1.00000
  Se3 Se 0.94511 0.00000 0.87467 1.00000
  Se4 Se 0.43453 0.00000 0.37440 1.00000
  Se5 Se 0.20502 0.50000 0.68504 1.00000
  Se6 Se 0.69338 0.50000 0.18185 1.00000
  Se7 Se 0.30722 0.00000 0.81993 1.00000
  Se8 Se 0.79546 0.00000 0.31604 1.00000
  Se9 Se 0.57437 0.50000 0.75157 1.00000
  Se10 Se 0.06466 0.50000 0.24910 1.00000
  Se11 Se 0.93765 0.00000 0.75093 1.00000
  Se12 Se 0.42478 0.00000 0.25055 1.00000
  Se13 Se 0.30736 0.00000 0.54502 1.00000
  Se14 Se 0.79013 0.00000 0.04769 1.00000
  Se15 Se 0.20912 0.50000 0.95362 1.00000
  Se16 Se 0.70014 0.50000 0.45257 1.00000
  Se17 Se 0.93508 0.00000 0.57541 1.00000
  Se18 Se 0.43434 0.00000 0.07756 1.00000
  Se19 Se 0.56473 0.50000 0.92460 1.00000
  Se20 Se 0.06052 0.50000 0.41897 1.00000
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