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Ta2Fe3Ir

Alexandria ALEX

Alex-ID: agm034828779 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta2Fe3Ir
Alex-ID
agm034828779
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
83.77
ų
Cell a
4.7903
Å
Cell b
4.7903
Å
Cell c
5.0421
Å
α angle
61.63
°
β angle
118.37
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Fe3Ir
Ta
2.00 · 33.3%
Fe
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.2928
eV/atom
Corrected total energy
-59.7110
eV
Raw total energy
-59.7110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.3830
Total magnetisation
4.5185
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ta2FeIr3 TaFe2

Computed at

2025-04-13 15:54:53

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: agm034828779).

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 agm034828779
data_agm034828779
_cell_length_a     4.79028
_cell_length_b     4.79028
_cell_length_c     5.04212
_cell_angle_alpha  61.62646
_cell_angle_beta   118.37354
_cell_angle_gamma  119.99905
_cell_volume       83.76717
_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 0.61594 0.38406 0.34764 1.00000
  Ta2 Ta 0.38406 0.61594 0.65236 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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