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Al3(VTc2)2

Alexandria ALEX

Alex-ID: agm005641049 · Space group: P-3m1 (#164)

Basic Information

Formula
Al3(VTc2)2
Alex-ID
agm005641049
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
127.51
ų
Cell a
4.3222
Å
Cell b
4.3227
Å
Cell c
7.8802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3(VTc2)2
Al
3.00 · 33.3%
V
2.00 · 22.2%
Tc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.3902
eV/atom
Corrected total energy
-74.4495
eV
Raw total energy
-74.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

AlV5Tc6 Al2Tc AlTc2

Computed at

2023-06-30 19:20:24.184012

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: agm005641049).

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 agm005641049
data_agm005641049
_cell_length_a     4.32220
_cell_length_b     4.32272
_cell_length_c     7.88024
_cell_angle_alpha  89.99684
_cell_angle_beta   89.99869
_cell_angle_gamma  60.00523
_cell_volume       127.51334
_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 0.33339 0.33321 0.44277 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.66661 0.66679 0.55723 1.00000
  V1 V 0.33338 0.33325 0.79011 1.00000
  V2 V 0.66662 0.66675 0.20989 1.00000
  Tc1 Tc 0.66667 0.66666 0.88812 1.00000
  Tc2 Tc 0.00007 0.99982 0.34286 1.00000
  Tc3 Tc 0.99993 0.00018 0.65714 1.00000
  Tc4 Tc 0.33333 0.33334 0.11188 1.00000
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