Navigation

HEAS Data Platform · Materials Science Database

ThTaNbSi2

Alexandria ALEX

Alex-ID: agm005019196 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
ThTaNbSi2
Alex-ID
agm005019196
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.12
ų
Cell a
4.1082
Å
Cell b
4.1082
Å
Cell c
6.4994
Å
α angle
108.42
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTaNbSi2
Th
1.00 · 20.0%
Ta
1.00 · 20.0%
Nb
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.6511
eV/atom
Corrected total energy
-43.4465
eV
Raw total energy
-43.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1548
eV
DOS at Fermi level
2.0140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Th2Nb3Si4 Ta5Si3 Th3Si2 Nb5Si3

Computed at

2022-07-05 03:26:58.496221

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: agm005019196).

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 agm005019196
data_agm005019196
_cell_length_a     4.10817
_cell_length_b     4.10817
_cell_length_c     6.49937
_cell_angle_alpha  108.42386
_cell_angle_beta   108.42386
_cell_angle_gamma  90.00000
_cell_volume       98.12430
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.60470 0.60470 0.20940 1.00000
  Si2 Si 0.39530 0.39530 0.79060 1.00000
Get direct link