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Fe2Tc

Alexandria ALEX

Alex-ID: agm005463772 · Space group: I4_1/amd (#141)

Basic Information

Formula
Fe2Tc
Alex-ID
agm005463772
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
76.48
ų
Cell a
7.4126
Å
Cell b
7.4126
Å
Cell c
7.4126
Å
α angle
154.30
°
β angle
154.30
°
γ angle
36.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Tc
Fe
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6513
eV/atom
Formation energy
0.6513
eV/atom
Corrected total energy
-50.6751
eV
Raw total energy
-50.6751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
7.5557
Total magnetisation
0.3236
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Tc Fe

Computed at

2023-03-20 18:24:01.737140

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: agm005463772).

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 agm005463772
data_agm005463772
_cell_length_a     7.41255
_cell_length_b     7.41255
_cell_length_c     7.41255
_cell_angle_alpha  154.30121
_cell_angle_beta   154.30121
_cell_angle_gamma  36.66195
_cell_volume       76.48460
_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
  Fe1 Fe 0.57810 0.57810 0.00000 1.00000
  Fe2 Fe 0.42190 0.42190 0.00000 1.00000
  Fe3 Fe 0.32810 0.82810 0.50000 1.00000
  Fe4 Fe 0.17190 0.67190 0.50000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
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