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TaSiTc

Alexandria ALEX

Alex-ID: agm005661173 · Space group: Ima2 (#46)

Alexandria Database API

Basic Information

Formula
TaSiTc
Alex-ID
agm005661173
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
270.27
ų
Cell a
6.6907
Å
Cell b
6.9987
Å
Cell c
7.5333
Å
α angle
117.68
°
β angle
116.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSiTc
Ta
6.00 · 33.3%
Si
6.00 · 33.3%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6173
eV/atom
Corrected total energy
-176.9608
eV
Raw total energy
-176.9608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.1569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_273_spg46

Decomposition

TaSiTc

Computed at

2023-06-18 11:11:44.725956

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: agm005661173).

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 agm005661173
data_agm005661173
_cell_length_a     6.69074
_cell_length_b     6.99865
_cell_length_c     7.53328
_cell_angle_alpha  117.67889
_cell_angle_beta   116.36444
_cell_angle_gamma  90.00000
_cell_volume       270.27065
_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
  Ta1 Ta 0.75108 0.03585 0.57170 1.00000
  Ta2 Ta 0.17938 0.96415 0.42830 1.00000
  Ta3 Ta 0.34457 0.75300 0.00601 1.00000
  Ta4 Ta 0.33857 0.24700 0.99399 1.00000
  Ta5 Ta 0.15389 0.44576 0.39152 1.00000
  Ta6 Ta 0.76237 0.55424 0.60848 1.00000
  Si1 Si 0.71632 0.22477 0.94955 1.00000
  Si2 Si 0.76677 0.77523 0.05045 1.00000
  Si3 Si 0.42421 0.17211 0.33553 1.00000
  Si4 Si 0.08868 0.82789 0.66447 1.00000
  Si5 Si 0.08868 0.33658 0.66447 1.00000
  Si6 Si 0.42421 0.66342 0.33553 1.00000
  Tc1 Tc 0.00461 1.00000 0.00000 1.00000
  Tc2 Tc 0.00461 0.50000 0.00000 1.00000
  Tc3 Tc 0.50118 0.40564 0.74653 1.00000
  Tc4 Tc 0.75465 0.59436 0.25347 1.00000
  Tc5 Tc 0.75465 0.15911 0.25347 1.00000
  Tc6 Tc 0.50118 0.84089 0.74653 1.00000
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