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AlV5Tc6

Alexandria ALEX

Alex-ID: agm006116434 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
AlV5Tc6
Alex-ID
agm006116434
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.73
ų
Cell a
4.2814
Å
Cell b
6.0709
Å
Cell c
7.4123
Å
α angle
114.17
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV5Tc6
Tc
6.00 · 50.0%
Al
1.00 · 8.3%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.3748
eV/atom
Corrected total energy
-116.0323
eV
Raw total energy
-116.0323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.1054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

AlV5Tc6

Computed at

2023-08-17 22:27:04.816036

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: agm006116434).

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 agm006116434
data_agm006116434
_cell_length_a     4.28140
_cell_length_b     6.07087
_cell_length_c     7.41233
_cell_angle_alpha  114.17427
_cell_angle_beta   106.78646
_cell_angle_gamma  89.99957
_cell_volume       166.72504
_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
  Tc1 Tc 0.83094 0.57825 0.66189 1.00000
  Tc2 Tc 0.83095 0.08365 0.66189 1.00000
  Tc3 Tc 0.49999 0.74337 0.00000 1.00000
  Tc4 Tc 0.50001 0.25663 1.00000 1.00000
  Tc5 Tc 0.16905 0.91635 0.33811 1.00000
  Tc6 Tc 0.16906 0.42175 0.33811 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66198 0.16198 0.32397 1.00000
  V2 V 0.33213 0.33213 0.66426 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.66787 0.66787 0.33574 1.00000
  V5 V 0.33802 0.83802 0.67603 1.00000
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