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Ti(CrSe2)2

Alexandria ALEX

Alex-ID: agm005487237 · Space group: C2/m (#12)

Basic Information

Formula
Ti(CrSe2)2
Alex-ID
agm005487237
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.62
ų
Cell a
6.9862
Å
Cell b
6.9862
Å
Cell c
6.5130
Å
α angle
62.64
°
β angle
62.64
°
γ angle
30.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(CrSe2)2
Ti
1.00 · 14.3%
Cr
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.7170
eV/atom
Corrected total energy
-46.1231
eV
Raw total energy
-46.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.9474
Total magnetisation
7.4690
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ti3CrSe6 Cr3Se4 Cr

Computed at

2023-03-18 02:47:28.338550

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: agm005487237).

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 agm005487237
data_agm005487237
_cell_length_a     6.98621
_cell_length_b     6.98621
_cell_length_c     6.51296
_cell_angle_alpha  62.63822
_cell_angle_beta   62.63822
_cell_angle_gamma  30.20056
_cell_volume       140.62103
_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
  Cr1 Cr 0.25970 0.25970 0.72299 1.00000
  Cr2 Cr 0.74030 0.74030 0.27701 1.00000
  Se1 Se 0.12455 0.12455 0.55155 1.00000
  Se2 Se 0.87545 0.87545 0.44845 1.00000
  Se3 Se 0.36678 0.36678 0.96993 1.00000
  Se4 Se 0.63322 0.63322 0.03007 1.00000
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