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VGaTc

Alexandria ALEX

Alex-ID: agm005651352 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
VGaTc
Alex-ID
agm005651352
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
199.31
ų
Cell a
5.1660
Å
Cell b
5.1660
Å
Cell c
7.7774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
73.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaTc
V
4.00 · 33.3%
Ga
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.7015
eV/atom
Formation energy
0.3881
eV/atom
Corrected total energy
-85.3991
eV
Raw total energy
-85.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
9.4298
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

ABC_10046_spg64

Decomposition

VGaTc

Computed at

2023-06-18 13:45:36.266565

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: agm005651352).

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 agm005651352
data_agm005651352
_cell_length_a     5.16596
_cell_length_b     5.16596
_cell_length_c     7.77741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  73.79568
_cell_volume       199.31139
_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 0.78831 0.78831 0.92204 1.00000
  V2 V 0.71169 0.71169 0.42204 1.00000
  V3 V 0.21169 0.21169 0.07796 1.00000
  V4 V 0.28831 0.28831 0.57796 1.00000
  Ga1 Ga 0.30780 0.69220 0.00000 1.00000
  Ga2 Ga 0.69220 0.30780 0.00000 1.00000
  Ga3 Ga 0.80780 0.19220 0.50000 1.00000
  Ga4 Ga 0.19220 0.80780 0.50000 1.00000
  Tc1 Tc 0.56177 0.56177 0.69911 1.00000
  Tc2 Tc 0.06177 0.06177 0.80089 1.00000
  Tc3 Tc 0.93823 0.93823 0.19911 1.00000
  Tc4 Tc 0.43823 0.43823 0.30089 1.00000
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