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Ta5Tc3

Alexandria ALEX

Alex-ID: agm005521132 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ta5Tc3
Alex-ID
agm005521132
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
276.23
ų
Cell a
7.6803
Å
Cell b
7.6803
Å
Cell c
5.4074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Tc3
Tc
6.00 · 37.5%
Ta
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3556
eV/atom
Formation energy
-0.0605
eV/atom
Corrected total energy
-181.6910
eV
Raw total energy
-181.6910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.6802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_596_spg40

Decomposition

Ta5Tc3

Computed at

2023-07-30 18:05:30

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: agm005521132).

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 agm005521132
data_agm005521132
_cell_length_a     7.68025
_cell_length_b     7.68025
_cell_length_c     5.40739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       276.22911
_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
  Tc1 Tc 0.59948 0.40053 0.75000 1.00000
  Tc2 Tc 0.40054 0.59947 0.25000 1.00000
  Tc3 Tc 0.40055 0.00000 0.75000 1.00000
  Tc4 Tc 0.00000 0.40054 0.25000 1.00000
  Tc5 Tc 0.59946 0.00000 0.25000 1.00000
  Tc6 Tc 0.00000 0.59946 0.75000 1.00000
  Ta1 Ta 0.76919 0.23082 0.25000 1.00000
  Ta2 Ta 0.23082 0.76918 0.75000 1.00000
  Ta3 Ta 0.23082 0.00000 0.25000 1.00000
  Ta4 Ta 0.00000 0.23082 0.75000 1.00000
  Ta5 Ta 0.66667 0.66667 0.00000 1.00000
  Ta6 Ta 0.66667 0.66667 0.50000 1.00000
  Ta7 Ta 0.33333 0.33333 0.00000 1.00000
  Ta8 Ta 0.33333 0.33333 0.50000 1.00000
  Ta9 Ta 0.76918 0.00000 0.75000 1.00000
  Ta10 Ta 0.00000 0.76918 0.25000 1.00000
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