Navigation

HEAS Data Platform · Materials Science Database

TiNbAs

Alexandria ALEX

Alex-ID: agm002190863 · Space group: I4/mmm (#139)

Basic Information

Formula
TiNbAs
Alex-ID
agm002190863
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.94
ų
Cell a
3.7397
Å
Cell b
3.7397
Å
Cell c
7.5527
Å
α angle
104.33
°
β angle
104.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbAs
Nb
2.00 · 33.3%
As
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.6338
eV/atom
Corrected total energy
-49.0310
eV
Raw total energy
-49.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.4794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

TiNbAs

Computed at

2018-05-26 09:01:46

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: agm002190863).

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 agm002190863
data_agm002190863
_cell_length_a     3.73968
_cell_length_b     3.73968
_cell_length_c     7.55268
_cell_angle_alpha  104.33275
_cell_angle_beta   104.33275
_cell_angle_gamma  90.00144
_cell_volume       98.94117
_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
  Nb1 Nb 0.67647 0.67647 0.35321 1.00000
  Nb2 Nb 0.32353 0.32353 0.64679 1.00000
  As1 As 0.13446 0.13446 0.26921 1.00000
  As2 As 0.86554 0.86554 0.73079 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Get direct link