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Ti2FeSe4

Alexandria ALEX

Alex-ID: agm005227399 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ti2FeSe4
Alex-ID
agm005227399
Elements
3
Sites
28
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
536.50
ų
Cell a
7.1529
Å
Cell b
7.1529
Å
Cell c
12.1082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2FeSe4
Ti
8.00 · 28.6%
Fe
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.8809
eV/atom
Corrected total energy
-177.5236
eV
Raw total energy
-177.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1980
Total magnetisation
9.1509
μB

Additional Information

Prototype ID

AB2C4_549_spg164

Decomposition

TiSe2 Fe

Computed at

2023-05-12 10:41:17.536621

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: agm005227399).

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 agm005227399
data_agm005227399
_cell_length_a     7.15286
_cell_length_b     7.15286
_cell_length_c     12.10825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       536.50175
_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 0.01835 0.50918 0.24675 1.00000
  Ti2 Ti 0.49082 0.50918 0.24675 1.00000
  Ti3 Ti 0.49082 0.98165 0.24675 1.00000
  Ti4 Ti 0.98165 0.49082 0.75325 1.00000
  Ti5 Ti 0.50918 0.49082 0.75325 1.00000
  Ti6 Ti 0.50918 0.01835 0.75325 1.00000
  Ti7 Ti 0.00000 0.00000 0.24597 1.00000
  Ti8 Ti 0.00000 0.00000 0.75403 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.33333 0.66667 0.62703 1.00000
  Se2 Se 0.66667 0.33333 0.37297 1.00000
  Se3 Se 0.33333 0.66667 0.11488 1.00000
  Se4 Se 0.66667 0.33333 0.88512 1.00000
  Se5 Se 0.66392 0.83196 0.87817 1.00000
  Se6 Se 0.16804 0.83196 0.87817 1.00000
  Se7 Se 0.16804 0.33608 0.87817 1.00000
  Se8 Se 0.33608 0.16804 0.12183 1.00000
  Se9 Se 0.83196 0.16804 0.12183 1.00000
  Se10 Se 0.83196 0.66392 0.12183 1.00000
  Se11 Se 0.67073 0.83536 0.38027 1.00000
  Se12 Se 0.16464 0.83536 0.38027 1.00000
  Se13 Se 0.16464 0.32927 0.38027 1.00000
  Se14 Se 0.32927 0.16464 0.61973 1.00000
  Se15 Se 0.83536 0.16464 0.61973 1.00000
  Se16 Se 0.83536 0.67073 0.61973 1.00000
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