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Ti3(BW)2

Alexandria ALEX

Alex-ID: agm009599720 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(BW)2
Alex-ID
agm009599720
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.09
ų
Cell a
5.1503
Å
Cell b
5.1503
Å
Cell c
6.4493
Å
α angle
72.19
°
β angle
72.19
°
γ angle
35.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(BW)2
Ti
3.00 · 42.9%
B
2.00 · 28.6%
W
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-65.3251
eV
Raw total energy
-65.3251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.4550
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

Ti TiB TiW4

Computed at

2024-03-23 10:28:18.581415

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: agm009599720).

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 agm009599720
data_agm009599720
_cell_length_a     5.15025
_cell_length_b     5.15025
_cell_length_c     6.44932
_cell_angle_alpha  72.19431
_cell_angle_beta   72.19431
_cell_angle_gamma  35.50398
_cell_volume       94.08948
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.37345 0.37345 0.45112 1.00000
  Ti3 Ti 0.62655 0.62655 0.54888 1.00000
  B1 B 0.17192 0.17192 0.79969 1.00000
  B2 B 0.82808 0.82808 0.20031 1.00000
  W1 W 0.17342 0.17342 0.17549 1.00000
  W2 W 0.82658 0.82658 0.82451 1.00000
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