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Al2V5CrTc2

Alexandria ALEX

Alex-ID: agm005144467 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2V5CrTc2
Alex-ID
agm005144467
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
299.11
ų
Cell a
3.0507
Å
Cell b
9.9018
Å
Cell c
9.9018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2V5CrTc2
Al
4.00 · 20.0%
V
10.00 · 50.0%
Cr
2.00 · 10.0%
Tc
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4208
eV/atom
Formation energy
0.1228
eV/atom
Corrected total energy
-164.4235
eV
Raw total energy
-164.4235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

AlV VCr2 V2Tc AlVTc

Computed at

2022-07-14 11:19:08.066118

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: agm005144467).

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 agm005144467
data_agm005144467
_cell_length_a     3.05073
_cell_length_b     9.90184
_cell_length_c     9.90184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       299.11311
_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 0.00000 0.66934 0.16934 1.00000
  Al2 Al 0.00000 0.33066 0.83066 1.00000
  Al3 Al 0.00000 0.16934 0.33066 1.00000
  Al4 Al 0.00000 0.83066 0.66934 1.00000
  V1 V 0.50000 0.18187 0.06804 1.00000
  V2 V 0.50000 0.81813 0.93196 1.00000
  V3 V 0.50000 0.06804 0.81813 1.00000
  V4 V 0.50000 0.68187 0.43196 1.00000
  V5 V 0.50000 0.93196 0.18187 1.00000
  V6 V 0.50000 0.31813 0.56804 1.00000
  V7 V 0.50000 0.56804 0.68187 1.00000
  V8 V 0.50000 0.43196 0.31813 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.13528 0.63528 1.00000
  Tc2 Tc 0.00000 0.86472 0.36472 1.00000
  Tc3 Tc 0.00000 0.63528 0.86472 1.00000
  Tc4 Tc 0.00000 0.36472 0.13528 1.00000
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