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V2SiTc3

Alexandria ALEX

Alex-ID: agm005707908 · Space group: Cmmm (#65)

Basic Information

Formula
V2SiTc3
Alex-ID
agm005707908
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.31
ų
Cell a
4.2592
Å
Cell b
6.7274
Å
Cell c
6.0086
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2SiTc3
V
4.00 · 33.3%
Si
2.00 · 16.7%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.4304
eV/atom
Corrected total energy
-114.6811
eV
Raw total energy
-114.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.8282
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

V2SiTc3

Computed at

2023-08-29 22:03:48.486864

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: agm005707908).

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 agm005707908
data_agm005707908
_cell_length_a     4.25918
_cell_length_b     6.72737
_cell_length_c     6.00859
_cell_angle_alpha  90.00273
_cell_angle_beta   90.00861
_cell_angle_gamma  71.54520
_cell_volume       163.31086
_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 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.33304 0.33392 0.50000 1.00000
  V4 V 0.66696 0.66608 0.50000 1.00000
  Si1 Si 0.33935 0.32131 0.00000 1.00000
  Si2 Si 0.66065 0.67869 0.00000 1.00000
  Tc1 Tc 0.83167 0.33721 0.75338 1.00000
  Tc2 Tc 0.49980 0.00000 0.25257 1.00000
  Tc3 Tc 0.16833 0.66279 0.24662 1.00000
  Tc4 Tc 0.83111 0.33721 0.24662 1.00000
  Tc5 Tc 0.16889 0.66279 0.75338 1.00000
  Tc6 Tc 0.50020 0.00000 0.74743 1.00000
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