Navigation

HEAS Data Platform · Materials Science Database

V4Tc2Mo3

Alexandria ALEX

Alex-ID: agm005640052 · Space group: C2/c (#15)

Basic Information

Formula
V4Tc2Mo3
Alex-ID
agm005640052
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
266.59
ų
Cell a
4.7581
Å
Cell b
7.5353
Å
Cell c
7.5353
Å
α angle
80.87
°
β angle
91.49
°
γ angle
91.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Tc2Mo3
V
8.00 · 44.4%
Tc
4.00 · 22.2%
Mo
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-178.6847
eV
Raw total energy
-178.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
16.5792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_283_spg15

Decomposition

V2TcMo2 V3Tc2 VMo2

Computed at

2023-06-29 06:16:51.565369

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: agm005640052).

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 agm005640052
data_agm005640052
_cell_length_a     4.75809
_cell_length_b     7.53526
_cell_length_c     7.53526
_cell_angle_alpha  80.87391
_cell_angle_beta   91.49114
_cell_angle_gamma  91.49115
_cell_volume       266.58912
_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 0.51087 0.83249 0.30791 1.00000
  V2 V 0.98913 0.69209 0.16751 1.00000
  V3 V 0.48913 0.16751 0.69209 1.00000
  V4 V 0.01087 0.30791 0.83249 1.00000
  V5 V 0.96834 0.16261 0.50696 1.00000
  V6 V 0.53166 0.49304 0.83739 1.00000
  V7 V 0.03166 0.83739 0.49304 1.00000
  V8 V 0.46834 0.50696 0.16261 1.00000
  Tc1 Tc 0.46851 0.17520 0.36289 1.00000
  Tc2 Tc 0.03149 0.63711 0.82480 1.00000
  Tc3 Tc 0.53149 0.82480 0.63711 1.00000
  Tc4 Tc 0.96851 0.36289 0.17520 1.00000
  Mo1 Mo 0.99250 0.02013 0.17053 1.00000
  Mo2 Mo 0.50750 0.82947 0.97987 1.00000
  Mo3 Mo 0.00750 0.97987 0.82947 1.00000
  Mo4 Mo 0.49250 0.17053 0.02013 1.00000
  Mo5 Mo 0.25000 0.49945 0.50055 1.00000
  Mo6 Mo 0.75000 0.50055 0.49945 1.00000
Get direct link