Navigation

HEAS Data Platform · Materials Science Database

Fe2TcW

Alexandria ALEX

Alex-ID: agm002829261 · Space group: I-42d (#122)

Basic Information

Formula
Fe2TcW
Alex-ID
agm002829261
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
113.36
ų
Cell a
6.6676
Å
Cell b
6.6676
Å
Cell c
5.3600
Å
α angle
51.54
°
β angle
51.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2TcW
Tc
2.00 · 25.0%
W
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7363
eV/atom
Formation energy
0.7152
eV/atom
Corrected total energy
-74.7678
eV
Raw total energy
-74.7678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0618
Total magnetisation
5.8814
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tc Fe2W

Computed at

2017-01-21 12:49:10

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: agm002829261).

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 agm002829261
data_agm002829261
_cell_length_a     6.66756
_cell_length_b     6.66756
_cell_length_c     5.36004
_cell_angle_alpha  51.53992
_cell_angle_beta   51.53992
_cell_angle_gamma  90.00000
_cell_volume       113.35823
_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
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.62243 0.12500 0.25000 1.00000
  Fe2 Fe 0.12757 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.37757 0.75000 1.00000
  Fe4 Fe 0.87500 0.87243 0.75000 1.00000
Get direct link