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V13Tc3

Alexandria ALEX

Alex-ID: agm005533249 · Space group: Amm2 (#38)

Basic Information

Formula
V13Tc3
Alex-ID
agm005533249
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
216.91
ų
Cell a
6.0124
Å
Cell b
6.0124
Å
Cell c
6.0013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V13Tc3
V
13.00 · 81.3%
Tc
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-152.5677
eV
Raw total energy
-152.5677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.2078
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B13_0_spg38

Decomposition

V9Tc V4Tc

Computed at

2023-05-27 19:09:08.203035

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: agm005533249).

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 agm005533249
data_agm005533249
_cell_length_a     6.01238
_cell_length_b     6.01238
_cell_length_c     6.00135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.92496
_cell_volume       216.91298
_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 0.50117 0.00182 0.24961 1.00000
  V2 V 0.49800 0.50200 0.25053 1.00000
  V3 V 0.99818 0.49883 0.24961 1.00000
  V4 V 0.75116 0.75247 0.00000 1.00000
  V5 V 0.24753 0.24884 0.00000 1.00000
  V6 V 0.25098 0.74902 0.00000 1.00000
  V7 V 0.50117 0.00182 0.75039 1.00000
  V8 V 0.49800 0.50200 0.74947 1.00000
  V9 V 0.99818 0.49883 0.75039 1.00000
  V10 V 0.75103 0.24897 0.50000 1.00000
  V11 V 0.75207 0.74978 0.50000 1.00000
  V12 V 0.25022 0.24793 0.50000 1.00000
  V13 V 0.25317 0.74683 0.50000 1.00000
  Tc1 Tc 0.00248 0.99752 0.25151 1.00000
  Tc2 Tc 0.74418 0.25582 0.00000 1.00000
  Tc3 Tc 0.00248 0.99752 0.74849 1.00000
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