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V3TcW

Alexandria ALEX

Alex-ID: agm005773886 · Space group: C2/m (#12)

Basic Information

Formula
V3TcW
Alex-ID
agm005773886
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.55
ų
Cell a
2.9941
Å
Cell b
6.7087
Å
Cell c
7.8076
Å
α angle
106.22
°
β angle
101.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3TcW
V
6.00 · 60.0%
Tc
2.00 · 20.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3086
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-100.6298
eV
Raw total energy
-100.6298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.1443
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_7029_spg8

Decomposition

V2Tc VW

Computed at

2023-07-06 03:32:01.276808

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: agm005773886).

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 agm005773886
data_agm005773886
_cell_length_a     2.99414
_cell_length_b     6.70872
_cell_length_c     7.80757
_cell_angle_alpha  106.22007
_cell_angle_beta   101.05471
_cell_angle_gamma  90.00000
_cell_volume       147.55409
_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
  V1 V 0.04524 0.73442 0.09048 1.00000
  V2 V 0.95476 0.26558 0.90952 1.00000
  V3 V 0.31494 0.09781 0.62988 1.00000
  V4 V 0.68506 0.90219 0.37012 1.00000
  V5 V 0.22587 0.63157 0.45174 1.00000
  V6 V 0.77413 0.36843 0.54826 1.00000
  Tc1 Tc 0.58960 0.45357 0.17920 1.00000
  Tc2 Tc 0.41040 0.54643 0.82080 1.00000
  W1 W 0.87467 0.84358 0.74935 1.00000
  W2 W 0.12533 0.15642 0.25065 1.00000
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