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Ta4Re3Tc

Alexandria ALEX

Alex-ID: agm056571300 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ta4Re3Tc
Alex-ID
agm056571300
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
130.90
ų
Cell a
3.1977
Å
Cell b
4.5246
Å
Cell c
9.0472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Re3Tc
Ta
4.00 · 50.0%
Re
3.00 · 37.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.4405
eV/atom
Corrected total energy
-98.6448
eV
Raw total energy
-98.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
1.8514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Ta3Re2Tc Ta6Re5Tc

Computed at

2024-11-01 09:42:14.414054

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: agm056571300).

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 agm056571300
data_agm056571300
_cell_length_a     3.19770
_cell_length_b     4.52455
_cell_length_c     9.04721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.89636
_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 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.75047 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.00000 0.50000 0.24953 1.00000
  Re1 Re 0.50000 0.00000 0.24954 1.00000
  Re2 Re 0.50000 0.50000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.75046 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
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