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VCr6Tc

Alexandria ALEX

Alex-ID: agm005809052 · Space group: C2/m (#12)

Basic Information

Formula
VCr6Tc
Alex-ID
agm005809052
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.41
ų
Cell a
4.0943
Å
Cell b
4.0943
Å
Cell c
6.7874
Å
α angle
81.51
°
β angle
81.51
°
γ angle
75.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr6Tc
V
1.00 · 12.5%
Cr
6.00 · 75.0%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.6749
eV/atom
Formation energy
0.5828
eV/atom
Corrected total energy
-72.5622
eV
Raw total energy
-72.5622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
8.6154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_246_spg12

Decomposition

Cr VTc

Computed at

2023-07-25 07:05:52.379612

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: agm005809052).

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 agm005809052
data_agm005809052
_cell_length_a     4.09425
_cell_length_b     4.09425
_cell_length_c     6.78742
_cell_angle_alpha  81.50984
_cell_angle_beta   81.50985
_cell_angle_gamma  75.92653
_cell_volume       108.40949
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.48819 0.94441 0.70578 1.00000
  Cr2 Cr 0.94441 0.48819 0.70578 1.00000
  Cr3 Cr 0.05559 0.51181 0.29422 1.00000
  Cr4 Cr 0.51181 0.05559 0.29422 1.00000
  Cr5 Cr 0.62196 0.62196 0.08906 1.00000
  Cr6 Cr 0.37804 0.37804 0.91094 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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