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Ta3B3W

Alexandria ALEX

Alex-ID: agm003544698 · Space group: C2/m (#12)

Basic Information

Formula
Ta3B3W
Alex-ID
agm003544698
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.48
ų
Cell a
5.7744
Å
Cell b
5.7744
Å
Cell c
5.9368
Å
α angle
85.92
°
β angle
85.92
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3B3W
Ta
6.00 · 42.9%
B
6.00 · 42.9%
W
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5396
eV/atom
Formation energy
-0.1749
eV/atom
Corrected total energy
-139.5348
eV
Raw total energy
-139.5348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
4.0185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_302_spg12

Decomposition

Ta2B2W TaB

Computed at

2022-03-23 08:18:31.624049

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: agm003544698).

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 agm003544698
data_agm003544698
_cell_length_a     5.77444
_cell_length_b     5.77444
_cell_length_c     5.93678
_cell_angle_alpha  85.92285
_cell_angle_beta   85.92285
_cell_angle_gamma  107.45245
_cell_volume       187.47541
_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
  Ta1 Ta 0.65202 0.65202 0.33908 1.00000
  Ta2 Ta 0.15884 0.84116 0.50000 1.00000
  Ta3 Ta 0.84116 0.15884 0.50000 1.00000
  Ta4 Ta 0.23778 0.76222 0.00000 1.00000
  Ta5 Ta 0.76222 0.23778 0.00000 1.00000
  Ta6 Ta 0.34798 0.34798 0.66092 1.00000
  B1 B 0.95245 0.95245 0.15505 1.00000
  B2 B 0.80864 0.47822 0.66230 1.00000
  B3 B 0.47822 0.80864 0.66230 1.00000
  B4 B 0.19136 0.52178 0.33770 1.00000
  B5 B 0.52178 0.19136 0.33770 1.00000
  B6 B 0.04755 0.04755 0.84495 1.00000
  W1 W 0.73144 0.73144 0.86731 1.00000
  W2 W 0.26856 0.26856 0.13269 1.00000
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