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Ti3(VW)2

Alexandria ALEX

Alex-ID: agm008697339 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(VW)2
Alex-ID
agm008697339
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.34
ų
Cell a
5.1706
Å
Cell b
5.1706
Å
Cell c
5.2710
Å
α angle
84.38
°
β angle
84.38
°
γ angle
51.31
°

Composition

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

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-67.8381
eV
Raw total energy
-67.8381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
9.5397
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_1685_spg12

Decomposition

VW Ti

Computed at

2024-03-08 12:33:19.686115

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: agm008697339).

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 agm008697339
data_agm008697339
_cell_length_a     5.17063
_cell_length_b     5.17063
_cell_length_c     5.27097
_cell_angle_alpha  84.38243
_cell_angle_beta   84.38243
_cell_angle_gamma  51.30624
_cell_volume       109.33857
_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 0.64779 0.64779 0.43906 1.00000
  Ti3 Ti 0.35221 0.35221 0.56094 1.00000
  V1 V 0.94099 0.94099 0.28421 1.00000
  V2 V 0.05901 0.05901 0.71579 1.00000
  W1 W 0.79169 0.79169 0.86704 1.00000
  W2 W 0.20831 0.20831 0.13296 1.00000
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