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Al2V3Tc4

Alexandria ALEX

Alex-ID: agm005641044 · Space group: P-3m1 (#164)

Basic Information

Formula
Al2V3Tc4
Alex-ID
agm005641044
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.44
ų
Cell a
4.2917
Å
Cell b
4.2919
Å
Cell c
7.9264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V3Tc4
Al
2.00 · 22.2%
V
3.00 · 33.3%
Tc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.3881
eV/atom
Corrected total energy
-79.8036
eV
Raw total energy
-79.8036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0047
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Al(VTc)2 AlV5Tc6 Al2Tc

Computed at

2023-06-26 16:57:44.366025

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: agm005641044).

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 agm005641044
data_agm005641044
_cell_length_a     4.29170
_cell_length_b     4.29190
_cell_length_c     7.92642
_cell_angle_alpha  90.00039
_cell_angle_beta   89.99998
_cell_angle_gamma  60.00150
_cell_volume       126.44261
_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
  Al1 Al 0.33335 0.33329 0.77516 1.00000
  Al2 Al 0.66665 0.66671 0.22484 1.00000
  V1 V 0.33331 0.33338 0.42409 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.66669 0.66662 0.57591 1.00000
  Tc1 Tc 0.66669 0.66662 0.89175 1.00000
  Tc2 Tc 0.00000 1.00000 0.33932 1.00000
  Tc3 Tc 1.00000 0.00000 0.66068 1.00000
  Tc4 Tc 0.33331 0.33338 0.10825 1.00000
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