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Fe5Tc3

Alexandria ALEX

Alex-ID: agm005497533 · Space group: Cmmm (#65)

Basic Information

Formula
Fe5Tc3
Alex-ID
agm005497533
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.35
ų
Cell a
5.2122
Å
Cell b
5.2122
Å
Cell c
3.6590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Tc3
Fe
5.00 · 62.5%
Tc
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-72.8122
eV
Raw total energy
-72.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.2963
Total magnetisation
0.9437
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Tc Fe

Computed at

2023-03-18 21:38:58.949752

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: agm005497533).

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 agm005497533
data_agm005497533
_cell_length_a     5.21216
_cell_length_b     5.21216
_cell_length_c     3.65895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.88359
_cell_volume       99.34753
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.75760 0.75760 0.50000 1.00000
  Fe5 Fe 0.24240 0.24240 0.50000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.75641 0.24359 0.50000 1.00000
  Tc3 Tc 0.24359 0.75641 0.50000 1.00000
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