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TaFe3Pt4

Alexandria ALEX

Alex-ID: agm014044006 · Space group: I4/mmm (#139)

Basic Information

Formula
TaFe3Pt4
Alex-ID
agm014044006
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.86
ų
Cell a
8.2004
Å
Cell b
8.2004
Å
Cell c
8.2004
Å
α angle
152.56
°
β angle
152.56
°
γ angle
39.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFe3Pt4
Ta
1.00 · 12.5%
Fe
3.00 · 37.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.3869
eV/atom
Corrected total energy
-64.6877
eV
Raw total energy
-64.6877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.0381
Total magnetisation
8.9474
μB

Additional Information

Prototype ID

AB3C4_343_spg71

Decomposition

TaFe5Pt6 TaPt3 Fe

Computed at

2024-11-14 15:04:49.431768

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: agm014044006).

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 agm014044006
data_agm014044006
_cell_length_a     8.20039
_cell_length_b     8.20039
_cell_length_c     8.20039
_cell_angle_alpha  152.56423
_cell_angle_beta   152.56423
_cell_angle_gamma  39.18991
_cell_volume       116.86093
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75220 0.75220 0.00000 1.00000
  Fe3 Fe 0.24780 0.24780 0.00000 1.00000
  Pt1 Pt 0.37385 0.87385 0.50000 1.00000
  Pt2 Pt 0.62615 0.12615 0.50000 1.00000
  Pt3 Pt 0.12615 0.62615 0.50000 1.00000
  Pt4 Pt 0.87385 0.37385 0.50000 1.00000
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