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Tc3B2W

Alexandria ALEX

Alex-ID: agm005829697 · Space group: C2/c (#15)

Basic Information

Formula
Tc3B2W
Alex-ID
agm005829697
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
145.16
ų
Cell a
5.3438
Å
Cell b
5.4852
Å
Cell c
5.9690
Å
α angle
105.83
°
β angle
90.00
°
γ angle
119.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3B2W
Tc
6.00 · 50.0%
B
4.00 · 33.3%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.1676
eV/atom
Corrected total energy
-116.8237
eV
Raw total energy
-116.8237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_881_spg15

Decomposition

Tc2BW Tc7B3 BW

Computed at

2023-08-07 05:19:32.055776

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: agm005829697).

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 agm005829697
data_agm005829697
_cell_length_a     5.34384
_cell_length_b     5.48522
_cell_length_c     5.96900
_cell_angle_alpha  105.82755
_cell_angle_beta   89.99998
_cell_angle_gamma  119.15082
_cell_volume       145.16053
_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 0.24739 0.00000 0.75000 1.00000
  Tc2 Tc 0.75261 1.00000 0.25000 1.00000
  Tc3 Tc 0.77671 0.55902 0.89034 1.00000
  Tc4 Tc 0.21769 0.44098 0.60966 1.00000
  Tc5 Tc 0.78231 0.55902 0.39034 1.00000
  Tc6 Tc 0.22329 0.44098 0.10966 1.00000
  B1 B 0.39521 0.79457 0.44870 1.00000
  B2 B 0.39936 0.79457 0.94870 1.00000
  B3 B 0.60064 0.20543 0.05130 1.00000
  B4 B 0.60479 0.20543 0.55130 1.00000
  W1 W 0.22600 1.00000 0.25000 1.00000
  W2 W 0.77400 0.00000 0.75000 1.00000
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