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TiAs2

Alexandria ALEX

Alex-ID: agm002190857 · Space group: I4/mcm (#140)

Basic Information

Formula
TiAs2
Alex-ID
agm002190857
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
103.33
ų
Cell a
5.1210
Å
Cell b
5.1210
Å
Cell c
5.1269
Å
α angle
107.93
°
β angle
107.93
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAs2
As
4.00 · 66.7%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.6013
eV/atom
Corrected total energy
-37.9958
eV
Raw total energy
-37.9958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1215
eV
DOS at Fermi level
0.6818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_171_spg140

Decomposition

TiAs2

Computed at

2018-05-26 08:57:19

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: agm002190857).

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 agm002190857
data_agm002190857
_cell_length_a     5.12096
_cell_length_b     5.12096
_cell_length_c     5.12690
_cell_angle_alpha  107.93286
_cell_angle_beta   107.93288
_cell_angle_gamma  112.54945
_cell_volume       103.32675
_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 0.14511 0.64511 0.79023 1.00000
  As2 As 0.64526 0.85474 0.50000 1.00000
  As3 As 0.85489 0.35489 0.20977 1.00000
  As4 As 0.35474 0.14526 0.50000 1.00000
  Ti1 Ti 0.25000 0.25000 1.00000 1.00000
  Ti2 Ti 0.75000 0.75000 0.00000 1.00000
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