Navigation

HEAS Data Platform · Materials Science Database

V4GaTc5

Alexandria ALEX

Alex-ID: agm006117130 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
V4GaTc5
Alex-ID
agm006117130
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
139.71
ų
Cell a
3.0359
Å
Cell b
3.0359
Å
Cell c
15.1584
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4GaTc5
V
4.00 · 40.0%
Ga
1.00 · 10.0%
Tc
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.3270
eV/atom
Corrected total energy
-94.6040
eV
Raw total energy
-94.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0596
eV
DOS at Fermi level
7.1856
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

GaTc2 Ga4Tc VTc

Computed at

2023-10-18 07:28:34

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: agm006117130).

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 agm006117130
data_agm006117130
_cell_length_a     3.03592
_cell_length_b     3.03592
_cell_length_c     15.15845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.71274
_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 0.00000 0.00000 0.19809 1.00000
  V2 V 0.00000 0.00000 0.39902 1.00000
  V3 V 0.00000 0.00000 0.60098 1.00000
  V4 V 0.00000 0.00000 0.80191 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.50000 0.10615 1.00000
  Tc2 Tc 0.50000 0.50000 0.30209 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.50000 0.50000 0.69791 1.00000
  Tc5 Tc 0.50000 0.50000 0.89385 1.00000
Get direct link