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TiAsSe4

Alexandria ALEX

Alex-ID: agm005828080 · Space group: C2/m (#12)

Basic Information

Formula
TiAsSe4
Alex-ID
agm005828080
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.17
ų
Cell a
3.5061
Å
Cell b
6.5456
Å
Cell c
7.6138
Å
α angle
65.01
°
β angle
76.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAsSe4
Ti
1.00 · 16.7%
As
1.00 · 16.7%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.5487
eV/atom
Corrected total energy
-29.7989
eV
Raw total energy
-29.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_123_spg12

Decomposition

TiSe5 As2Se3 TiSe2

Computed at

2023-08-05 04:30:52.963754

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: agm005828080).

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 agm005828080
data_agm005828080
_cell_length_a     3.50614
_cell_length_b     6.54555
_cell_length_c     7.61383
_cell_angle_alpha  65.01143
_cell_angle_beta   76.67468
_cell_angle_gamma  90.00195
_cell_volume       153.17145
_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 0.50000 0.50000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.88608 0.55577 0.22761 1.00000
  Se2 Se 0.61512 0.92828 0.76997 1.00000
  Se3 Se 0.38488 0.07172 0.23003 1.00000
  Se4 Se 0.11392 0.44423 0.77239 1.00000
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