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TiAsSe

Alexandria ALEX

Alex-ID: agm002190870 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
TiAsSe
Alex-ID
agm002190870
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.38
ų
Cell a
3.4905
Å
Cell b
5.1214
Å
Cell c
6.8580
Å
α angle
111.90
°
β angle
104.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAsSe
As
2.00 · 33.3%
Se
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.8753
eV/atom
Corrected total energy
-37.3220
eV
Raw total energy
-37.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0483
eV
DOS at Fermi level
0.2056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_42_spg71

Decomposition

TiAs2 TiSe2

Computed at

2018-05-26 09:00:37

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: agm002190870).

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 agm002190870
data_agm002190870
_cell_length_a     3.49053
_cell_length_b     5.12137
_cell_length_c     6.85797
_cell_angle_alpha  111.90415
_cell_angle_beta   104.74181
_cell_angle_gamma  89.99993
_cell_volume       109.38345
_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
  As1 As 0.99995 0.74553 0.99997 1.00000
  As2 As 0.00005 0.25447 0.00003 1.00000
  Se1 Se 0.71003 0.71005 0.42007 1.00000
  Se2 Se 0.28997 0.28995 0.57993 1.00000
  Ti1 Ti 0.37008 0.87012 0.74025 1.00000
  Ti2 Ti 0.62992 0.12988 0.25975 1.00000
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