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TiAsSe

Alexandria ALEX

Alex-ID: agm005651083 · Space group: Cmce (#64)

Basic Information

Formula
TiAsSe
Alex-ID
agm005651083
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
225.50
ų
Cell a
5.1299
Å
Cell b
6.7989
Å
Cell c
6.9537
Å
α angle
90.00
°
β angle
111.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAsSe
Ti
4.00 · 33.3%
As
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.7414
eV/atom
Corrected total energy
-73.0374
eV
Raw total energy
-73.0374
eV

Electronic Structure

Indirect band gap
0.0340
eV
Direct band gap
0.0566
eV
DOS at Fermi level
2.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_26_spg64

Decomposition

TiAs2 TiSe2

Computed at

2023-06-18 12:51:45.592239

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: agm005651083).

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 agm005651083
data_agm005651083
_cell_length_a     5.12988
_cell_length_b     6.79887
_cell_length_c     6.95374
_cell_angle_alpha  90.00000
_cell_angle_beta   111.60118
_cell_angle_gamma  90.00000
_cell_volume       225.49509
_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 0.11818 0.93009 0.23628 1.00000
  Ti2 Ti 0.38182 0.43009 0.76372 1.00000
  Ti3 Ti 0.88182 0.06991 0.76372 1.00000
  Ti4 Ti 0.61818 0.56991 0.23628 1.00000
  As1 As 0.70710 0.75012 0.91404 1.00000
  As2 As 0.79290 0.25012 0.08596 1.00000
  As3 As 0.29290 0.24988 0.08596 1.00000
  As4 As 0.20710 0.74988 0.91404 1.00000
  Se1 Se 0.19629 0.58871 0.39239 1.00000
  Se2 Se 0.30371 0.08871 0.60761 1.00000
  Se3 Se 0.80371 0.41129 0.60761 1.00000
  Se4 Se 0.69629 0.91129 0.39239 1.00000
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