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V4TcB4

Alexandria ALEX

Alex-ID: agm003592829 · Space group: P4_2/n (#86)

Basic Information

Formula
V4TcB4
Alex-ID
agm003592829
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
191.78
ų
Cell a
4.3508
Å
Cell b
6.6393
Å
Cell c
6.6393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4TcB4
V
8.00 · 44.4%
Tc
2.00 · 11.1%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.4729
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-152.2014
eV
Raw total energy
-152.2014
eV

Electronic Structure

Indirect band gap
0.0447
eV
Direct band gap
0.0764
eV
DOS at Fermi level
10.4689
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Tc7B3 VTc VB

Computed at

2022-04-04 15:01:58.659371

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: agm003592829).

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 agm003592829
data_agm003592829
_cell_length_a     4.35078
_cell_length_b     6.63926
_cell_length_c     6.63926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.78159
_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 0.36731 0.31817 0.91200 1.00000
  V2 V 0.86731 0.58800 0.81817 1.00000
  V3 V 0.36731 0.68183 0.08800 1.00000
  V4 V 0.13269 0.18183 0.58800 1.00000
  V5 V 0.63269 0.91200 0.68183 1.00000
  V6 V 0.13269 0.81817 0.41200 1.00000
  V7 V 0.86731 0.41200 0.18183 1.00000
  V8 V 0.63269 0.08800 0.31817 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  B1 B 0.64261 0.76671 0.36009 1.00000
  B2 B 0.64261 0.23329 0.63991 1.00000
  B3 B 0.14261 0.86009 0.73329 1.00000
  B4 B 0.85739 0.26671 0.86009 1.00000
  B5 B 0.85739 0.73329 0.13991 1.00000
  B6 B 0.35739 0.36009 0.23329 1.00000
  B7 B 0.35739 0.63991 0.76671 1.00000
  B8 B 0.14261 0.13991 0.26671 1.00000
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