Navigation

HEAS Data Platform · Materials Science Database

TaTiAs

Alexandria ALEX

Alex-ID: agm002190872 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TaTiAs
Alex-ID
agm002190872
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.04
ų
Cell a
3.7367
Å
Cell b
3.7367
Å
Cell c
7.5036
Å
α angle
104.44
°
β angle
104.44
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTiAs
As
2.00 · 33.3%
Ti
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1522
eV/atom
Formation energy
-0.5047
eV/atom
Corrected total energy
-51.8221
eV
Raw total energy
-51.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.5025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ti12As7 Ta3As Ti4As3

Computed at

2018-05-26 09:00:24

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: agm002190872).

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 agm002190872
data_agm002190872
_cell_length_a     3.73674
_cell_length_b     3.73674
_cell_length_c     7.50365
_cell_angle_alpha  104.44103
_cell_angle_beta   104.44103
_cell_angle_gamma  90.01309
_cell_volume       98.04126
_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 0.13498 0.13498 0.26994 1.00000
  As2 As 0.86501 0.86501 0.73006 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ta1 Ta 0.67646 0.67646 0.35243 1.00000
  Ta2 Ta 0.32354 0.32354 0.64757 1.00000
Get direct link