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Ta4Tc5

Alexandria ALEX

Alex-ID: agm005502278 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Tc5
Alex-ID
agm005502278
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.37
ų
Cell a
6.9675
Å
Cell b
6.9675
Å
Cell c
6.9675
Å
α angle
92.94
°
β angle
92.94
°
γ angle
153.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Tc5
Ta
4.00 · 44.4%
Tc
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2902
eV/atom
Formation energy
-0.1513
eV/atom
Corrected total energy
-100.6024
eV
Raw total energy
-100.6024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7435
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

TaTc Tc

Computed at

2023-03-19 15:44:34.006266

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: agm005502278).

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 agm005502278
data_agm005502278
_cell_length_a     6.96751
_cell_length_b     6.96751
_cell_length_c     6.96751
_cell_angle_alpha  92.94110
_cell_angle_beta   92.94110
_cell_angle_gamma  153.81596
_cell_volume       145.37336
_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 0.67665 0.00000 0.67665 1.00000
  Ta2 Ta 0.32335 0.00000 0.32335 1.00000
  Ta3 Ta 0.00000 0.32335 0.32335 1.00000
  Ta4 Ta 0.00000 0.67665 0.67665 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.66496 0.33504 0.00000 1.00000
  Tc3 Tc 0.33504 0.66496 0.00000 1.00000
  Tc4 Tc 0.33504 0.33504 0.67009 1.00000
  Tc5 Tc 0.66496 0.66496 0.32991 1.00000
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