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Ta2Fe3

Alexandria ALEX

Alex-ID: agm005508183 · Space group: Fdd2 (#43)

Basic Information

Formula
Ta2Fe3
Alex-ID
agm005508183
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
136.76
ų
Cell a
7.4606
Å
Cell b
6.6678
Å
Cell c
4.9964
Å
α angle
78.08
°
β angle
60.98
°
γ angle
40.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Fe3
Ta
4.00 · 40.0%
Fe
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-98.5897
eV
Raw total energy
-98.5897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
11.9778
Total magnetisation
3.7940
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

TaFe2 Ta6Fe7

Computed at

2023-03-20 06:00:03.560790

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: agm005508183).

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 agm005508183
data_agm005508183
_cell_length_a     7.46058
_cell_length_b     6.66777
_cell_length_c     4.99636
_cell_angle_alpha  78.07941
_cell_angle_beta   60.98124
_cell_angle_gamma  40.93935
_cell_volume       136.76004
_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 0.40810 0.49445 0.25306 1.00000
  Ta2 Ta 0.84439 0.25306 0.49445 1.00000
  Ta3 Ta 0.75555 0.84190 0.40561 1.00000
  Ta4 Ta 0.99694 0.40561 0.84190 1.00000
  Fe1 Fe 0.30287 0.46533 0.81653 1.00000
  Fe2 Fe 0.41527 0.81653 0.46533 1.00000
  Fe3 Fe 0.78467 0.94713 0.83473 1.00000
  Fe4 Fe 0.43347 0.83473 0.94713 1.00000
  Fe5 Fe 0.02937 0.97063 0.97063 1.00000
  Fe6 Fe 0.27937 0.22063 0.22063 1.00000
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