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FeTc2Br

Alexandria ALEX

Alex-ID: agm002829558 · Space group: I-42d (#122)

Basic Information

Formula
FeTc2Br
Alex-ID
agm002829558
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
159.25
ų
Cell a
5.4242
Å
Cell b
5.4242
Å
Cell c
6.6338
Å
α angle
65.87
°
β angle
65.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTc2Br
Tc
4.00 · 50.0%
Br
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2639
eV/atom
Formation energy
1.0841
eV/atom
Corrected total energy
-53.0623
eV
Raw total energy
-53.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
9.1415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Fe Tc FeBr2

Computed at

2016-12-17 12:37:49

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: agm002829558).

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 agm002829558
data_agm002829558
_cell_length_a     5.42424
_cell_length_b     5.42424
_cell_length_c     6.63381
_cell_angle_alpha  65.86845
_cell_angle_beta   65.86845
_cell_angle_gamma  90.00000
_cell_volume       159.25163
_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 0.58044 0.12500 0.25000 1.00000
  Tc2 Tc 0.16956 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.41956 0.75000 1.00000
  Tc4 Tc 0.87500 0.83044 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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