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Fe4Tc3

Alexandria ALEX

Alex-ID: agm005485311 · Space group: P6/mmm (#191)

Basic Information

Formula
Fe4Tc3
Alex-ID
agm005485311
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
95.93
ų
Cell a
4.9258
Å
Cell b
4.9258
Å
Cell c
4.5652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Tc3
Fe
4.00 · 57.1%
Tc
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3319
eV/atom
Formation energy
0.3319
eV/atom
Corrected total energy
-62.6251
eV
Raw total energy
-62.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2778
Total magnetisation
7.4445
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Tc Fe

Computed at

2023-03-17 23:07:36.669970

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: agm005485311).

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 agm005485311
data_agm005485311
_cell_length_a     4.92581
_cell_length_b     4.92581
_cell_length_c     4.56519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       95.92786
_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 0.26389 1.00000
  Fe2 Fe 0.00000 0.00000 0.73611 1.00000
  Fe3 Fe 0.66667 0.33333 0.50000 1.00000
  Fe4 Fe 0.33333 0.66667 0.50000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Tc3 Tc 0.50000 0.00000 0.00000 1.00000
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