Navigation

HEAS Data Platform · Materials Science Database

TaFeSi

Alexandria ALEX

Alex-ID: agm005676590 · Space group: P2_1/m (#11)

Basic Information

Formula
TaFeSi
Alex-ID
agm005676590
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.72
ų
Cell a
3.6827
Å
Cell b
6.2531
Å
Cell c
10.5837
Å
α angle
89.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaFeSi
Ta
6.00 · 33.3%
Fe
6.00 · 33.3%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-0.5925
eV/atom
Corrected total energy
-165.0950
eV
Raw total energy
-165.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.2523
Total magnetisation
4.4762
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

TaFeSi

Computed at

2023-06-19 12:29:53.200587

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: agm005676590).

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 agm005676590
data_agm005676590
_cell_length_a     3.68266
_cell_length_b     6.25312
_cell_length_c     10.58366
_cell_angle_alpha  89.70118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.71830
_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 0.75000 0.51627 0.37824 1.00000
  Ta2 Ta 0.25000 0.98897 0.70186 1.00000
  Ta3 Ta 0.75000 0.01103 0.29814 1.00000
  Ta4 Ta 0.75000 0.65519 0.07595 1.00000
  Ta5 Ta 0.25000 0.48373 0.62176 1.00000
  Ta6 Ta 0.25000 0.34481 0.92405 1.00000
  Fe1 Fe 0.25000 0.99538 0.08788 1.00000
  Fe2 Fe 0.25000 0.85476 0.45794 1.00000
  Fe3 Fe 0.75000 0.64657 0.79430 1.00000
  Fe4 Fe 0.75000 0.14524 0.54206 1.00000
  Fe5 Fe 0.25000 0.35343 0.20570 1.00000
  Fe6 Fe 0.75000 0.00462 0.91212 1.00000
  Si1 Si 0.25000 0.76586 0.90974 1.00000
  Si2 Si 0.75000 0.27576 0.75071 1.00000
  Si3 Si 0.75000 0.77494 0.57612 1.00000
  Si4 Si 0.75000 0.23414 0.09026 1.00000
  Si5 Si 0.25000 0.22506 0.42388 1.00000
  Si6 Si 0.25000 0.72424 0.24929 1.00000
Get direct link