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TiAs2

Alexandria ALEX

Alex-ID: agm005247919 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
TiAs2
Alex-ID
agm005247919
Elements
2
Sites
24
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
463.71
ų
Cell a
3.5202
Å
Cell b
8.4541
Å
Cell c
15.5819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAs2
Ti
8.00 · 33.3%
As
16.00 · 66.7%

Energy & Stability

Energy above hull
0.2882
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-146.0326
eV
Raw total energy
-146.0326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
11.6567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3003_spg58

Decomposition

TiAs2

Computed at

2023-05-10 06:15:47.304471

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: agm005247919).

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 agm005247919
data_agm005247919
_cell_length_a     3.52015
_cell_length_b     8.45413
_cell_length_c     15.58186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.71332
_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 0.42013 0.27482 1.00000
  Ti2 Ti 0.00000 0.66234 0.02706 1.00000
  Ti3 Ti 0.50000 0.57987 0.72518 1.00000
  Ti4 Ti 0.50000 0.83766 0.52706 1.00000
  Ti5 Ti 0.00000 0.07987 0.77482 1.00000
  Ti6 Ti 0.50000 0.16234 0.47294 1.00000
  Ti7 Ti 0.00000 0.92013 0.22518 1.00000
  Ti8 Ti 0.00000 0.33766 0.97294 1.00000
  As1 As 0.50000 0.54617 0.90651 1.00000
  As2 As 0.50000 0.71713 0.26527 1.00000
  As3 As 0.00000 0.95383 0.40651 1.00000
  As4 As 0.00000 0.78287 0.76527 1.00000
  As5 As 0.00000 0.11086 0.08423 1.00000
  As6 As 0.00000 0.36171 0.39675 1.00000
  As7 As 0.00000 0.63829 0.60325 1.00000
  As8 As 0.50000 0.13829 0.89675 1.00000
  As9 As 0.50000 0.61086 0.41577 1.00000
  As10 As 0.50000 0.38914 0.58423 1.00000
  As11 As 0.00000 0.21713 0.23473 1.00000
  As12 As 0.00000 0.04617 0.59349 1.00000
  As13 As 0.50000 0.28287 0.73473 1.00000
  As14 As 0.50000 0.45383 0.09349 1.00000
  As15 As 0.50000 0.86171 0.10325 1.00000
  As16 As 0.00000 0.88914 0.91577 1.00000
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