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TaFePt6

Alexandria ALEX

Alex-ID: agm005755573 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TaFePt6
Alex-ID
agm005755573
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
124.04
ų
Cell a
3.9596
Å
Cell b
5.5971
Å
Cell c
5.5970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFePt6
Ta
1.00 · 12.5%
Fe
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4550
eV/atom
Corrected total energy
-60.4837
eV
Raw total energy
-60.4837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.1622
Total magnetisation
4.5063
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

TaFePt6

Computed at

2023-07-24 19:33:31.477811

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: agm005755573).

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 agm005755573
data_agm005755573
_cell_length_a     3.95956
_cell_length_b     5.59711
_cell_length_c     5.59699
_cell_angle_alpha  90.00426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.04094
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.75068 0.24932 1.00000
  Pt2 Pt 0.00000 0.24932 0.75068 1.00000
  Pt3 Pt 0.00000 0.75091 0.75091 1.00000
  Pt4 Pt 0.00000 0.24909 0.24909 1.00000
  Pt5 Pt 0.50000 0.50000 0.00000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
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