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Tc6B4W

Alexandria ALEX

Alex-ID: agm003661766 · Space group: I-42m (#121)

Basic Information

Formula
Tc6B4W
Alex-ID
agm003661766
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
127.61
ų
Cell a
5.6831
Å
Cell b
5.6831
Å
Cell c
5.6831
Å
α angle
88.15
°
β angle
121.08
°
γ angle
121.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc6B4W
Tc
6.00 · 54.5%
B
4.00 · 36.4%
W
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-103.8166
eV
Raw total energy
-103.8166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.3715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Tc7B3 BW TcB2

Computed at

2022-04-08 10:25:20.083857

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: agm003661766).

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 agm003661766
data_agm003661766
_cell_length_a     5.68307
_cell_length_b     5.68307
_cell_length_c     5.68307
_cell_angle_alpha  88.14695
_cell_angle_beta   121.07556
_cell_angle_gamma  121.07556
_cell_volume       127.60551
_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 1.00000 0.91962 0.54545 1.00000
  Tc2 Tc 1.00000 0.54545 0.91962 1.00000
  Tc3 Tc 0.62583 0.08038 0.08038 1.00000
  Tc4 Tc 0.50000 0.00000 0.50000 1.00000
  Tc5 Tc 0.37417 0.45455 0.45455 1.00000
  Tc6 Tc 0.50000 0.50000 0.00000 1.00000
  B1 B 1.00000 0.30000 0.58753 1.00000
  B2 B 0.71247 0.41247 0.41247 1.00000
  B3 B 1.00000 0.58753 0.30000 1.00000
  B4 B 0.28753 0.70000 0.70000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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