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VTcH6

Alexandria ALEX

Alex-ID: agm076183576 · Space group: Cm (#8)

Basic Information

Formula
VTcH6
Alex-ID
agm076183576
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
48.34
ų
Cell a
2.9449
Å
Cell b
2.9532
Å
Cell c
5.9337
Å
α angle
104.87
°
β angle
103.79
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTcH6
V
1.00 · 12.5%
Tc
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.0132
eV/atom
Corrected total energy
-39.0283
eV
Raw total energy
-39.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
0.5792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_732_spg107

Decomposition

VH2 Tc4H3 H2

Computed at

2025-05-27 05:28:23

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: agm076183576).

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 agm076183576
data_agm076183576
_cell_length_a     2.94488
_cell_length_b     2.95324
_cell_length_c     5.93366
_cell_angle_alpha  104.87121
_cell_angle_beta   103.78500
_cell_angle_gamma  90.01496
_cell_volume       48.33575
_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 0.07631 0.17500 0.63125 1.00000
  Tc1 Tc 0.73916 0.86148 0.96895 1.00000
  H1 H 0.33225 0.01496 0.16292 1.00000
  H2 H 0.99654 0.58791 0.45936 1.00000
  H3 H 0.59172 0.69153 0.65631 1.00000
  H4 H 0.83119 0.46563 0.16154 1.00000
  H5 H 0.49311 0.08270 0.45879 1.00000
  H6 H 0.22885 0.45848 0.94864 1.00000
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