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V2TcH6

Alexandria ALEX

Alex-ID: agm007295248 · Space group: P2_1/c (#14)

Basic Information

Formula
V2TcH6
Alex-ID
agm007295248
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
126.79
ų
Cell a
4.4258
Å
Cell b
4.5505
Å
Cell c
7.6082
Å
α angle
55.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2TcH6
V
4.00 · 22.2%
Tc
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-97.3678
eV
Raw total energy
-97.3678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
8.4609
Total magnetisation
6.9068
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

VH2 Tc4H3 H2

Computed at

2024-02-08 21:45:43

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: agm007295248).

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 agm007295248
data_agm007295248
_cell_length_a     4.42576
_cell_length_b     4.55047
_cell_length_c     7.60820
_cell_angle_alpha  55.84078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.78965
_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 0.49097 0.26259 0.74817 1.00000
  V2 V 0.99097 0.73741 0.75183 1.00000
  V3 V 0.00903 0.26259 0.24817 1.00000
  V4 V 0.50903 0.73741 0.25183 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00207 0.67635 0.27498 1.00000
  H2 H 0.79630 0.32792 0.00648 1.00000
  H3 H 0.83534 0.81486 0.47780 1.00000
  H4 H 0.33534 0.18514 0.02220 1.00000
  H5 H 0.29630 0.67208 0.49352 1.00000
  H6 H 0.50207 0.32365 0.22502 1.00000
  H7 H 0.99793 0.32365 0.72502 1.00000
  H8 H 0.20370 0.67208 0.99352 1.00000
  H9 H 0.16466 0.18514 0.52220 1.00000
  H10 H 0.66466 0.81486 0.97780 1.00000
  H11 H 0.70370 0.32792 0.50648 1.00000
  H12 H 0.49793 0.67635 0.77498 1.00000
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