Navigation

HEAS Data Platform · Materials Science Database

TbTiAs

Alexandria ALEX

Alex-ID: agm002190873 · Space group: I4/mmm (#139)

Basic Information

Formula
TbTiAs
Alex-ID
agm002190873
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.86
ų
Cell a
3.9831
Å
Cell b
3.9831
Å
Cell c
8.2422
Å
α angle
104.01
°
β angle
104.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTiAs
As
2.00 · 33.3%
Tb
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.9753
eV/atom
Corrected total energy
-40.2054
eV
Raw total energy
-40.2054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
8.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ti TbAs

Computed at

2018-05-26 08:58:37

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: agm002190873).

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 agm002190873
data_agm002190873
_cell_length_a     3.98311
_cell_length_b     3.98311
_cell_length_c     8.24225
_cell_angle_alpha  104.01102
_cell_angle_beta   104.01102
_cell_angle_gamma  90.00512
_cell_volume       122.85996
_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 0.12221 0.12221 0.24517 1.00000
  As2 As 0.87779 0.87779 0.75483 1.00000
  Tb1 Tb 0.67537 0.67537 0.35072 1.00000
  Tb2 Tb 0.32463 0.32463 0.64928 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