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Ta4FeTc3

Alexandria ALEX

Alex-ID: agm005997283 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ta4FeTc3
Alex-ID
agm005997283
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
126.39
ų
Cell a
3.1789
Å
Cell b
4.4659
Å
Cell c
8.9029
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4FeTc3
Tc
3.00 · 37.5%
Fe
1.00 · 12.5%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.3872
eV/atom
Corrected total energy
-90.0687
eV
Raw total energy
-90.0687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.2082
Total magnetisation
0.6612
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Ta5Tc3 Ta6Fe7 TaTc

Computed at

2023-09-24 11:09:35.301746

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: agm005997283).

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 agm005997283
data_agm005997283
_cell_length_a     3.17886
_cell_length_b     4.46591
_cell_length_c     8.90292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.39045
_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 0.50000 0.00000 0.24606 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  Tc3 Tc 0.50000 0.00000 0.75394 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.75509 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ta4 Ta 0.00000 0.50000 0.24491 1.00000
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