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TaFeSi

Alexandria ALEX

Alex-ID: agm002241815 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
TaFeSi
Alex-ID
agm002241815
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
82.16
ų
Cell a
3.6228
Å
Cell b
3.6228
Å
Cell c
6.2600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFeSi
Si
2.00 · 33.3%
Fe
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.5414
eV/atom
Corrected total energy
-54.7254
eV
Raw total energy
-54.7254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8978
Total magnetisation
1.4037
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

TaFeSi

Computed at

2023-03-26 20:37:51.892764

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: agm002241815).

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 agm002241815
data_agm002241815
_cell_length_a     3.62276
_cell_length_b     3.62276
_cell_length_c     6.25996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       82.15811
_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
  Si1 Si 0.25000 0.25000 0.23541 1.00000
  Si2 Si 0.75000 0.75000 0.76459 1.00000
  Fe1 Fe 0.25000 0.75000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.00000 1.00000
  Ta1 Ta 0.25000 0.25000 0.66436 1.00000
  Ta2 Ta 0.75000 0.75000 0.33564 1.00000
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