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FeTcBr6

Alexandria ALEX

Alex-ID: agm069561201 · Space group: P1 (#1)

Basic Information

Formula
FeTcBr6
Alex-ID
agm069561201
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.83
ų
Cell a
6.1141
Å
Cell b
7.5274
Å
Cell c
7.1098
Å
α angle
99.02
°
β angle
90.48
°
γ angle
106.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeTcBr6
Fe
1.00 · 12.5%
Tc
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4276
eV/atom
Corrected total energy
-32.2870
eV
Raw total energy
-32.2870
eV

Electronic Structure

Indirect band gap
0.4260
eV
Direct band gap
0.4260
eV
DOS at Fermi level
-0.2464
Total magnetisation
7.0002
μB

Additional Information

Prototype ID

ABC6_241_spg2

Decomposition

FeTcBr6

Computed at

2024-12-05 04:10:34

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: agm069561201).

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 agm069561201
data_agm069561201
_cell_length_a     6.11413
_cell_length_b     7.52741
_cell_length_c     7.10976
_cell_angle_alpha  99.02120
_cell_angle_beta   90.48402
_cell_angle_gamma  106.22162
_cell_volume       309.83168
_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 0.52103 0.99961 0.99978 1.00000
  Tc1 Tc 0.98883 0.00005 0.00007 1.00000
  Br1 Br 0.66062 0.73209 0.82941 1.00000
  Br2 Br 0.76557 0.02612 0.29889 1.00000
  Br3 Br 0.23155 0.97487 0.71266 1.00000
  Br4 Br 0.33253 0.25778 0.16367 1.00000
  Br5 Br 0.16440 0.76831 0.12511 1.00000
  Br6 Br 0.83548 0.24116 0.87039 1.00000
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