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TaTc2

Alexandria ALEX

Alex-ID: agm005481657 · Space group: I4_1/amd (#141)

Basic Information

Formula
TaTc2
Alex-ID
agm005481657
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
101.20
ų
Cell a
10.5866
Å
Cell b
10.5866
Å
Cell c
10.5866
Å
α angle
163.02
°
β angle
163.02
°
γ angle
24.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTc2
Ta
2.00 · 33.3%
Tc
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5993
eV/atom
Formation energy
0.2682
eV/atom
Corrected total energy
-63.5600
eV
Raw total energy
-63.5600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.9433
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

TaTc Tc

Computed at

2023-03-22 00:32:41.278594

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: agm005481657).

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 agm005481657
data_agm005481657
_cell_length_a     10.58665
_cell_length_b     10.58665
_cell_length_c     10.58665
_cell_angle_alpha  163.01736
_cell_angle_beta   163.01736
_cell_angle_gamma  24.10668
_cell_volume       101.19909
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.32632 0.82632 0.50000 1.00000
  Tc2 Tc 0.17368 0.67368 0.50000 1.00000
  Tc3 Tc 0.57632 0.57632 0.00000 1.00000
  Tc4 Tc 0.42368 0.42368 0.00000 1.00000
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