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V5Tc6Mo

Alexandria ALEX

Alex-ID: agm006113392 · Space group: Cmmm (#65)

Basic Information

Formula
V5Tc6Mo
Alex-ID
agm006113392
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
169.38
ų
Cell a
4.3048
Å
Cell b
6.0982
Å
Cell c
6.8045
Å
α angle
90.00
°
β angle
108.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Tc6Mo
Mo
1.00 · 8.3%
Tc
6.00 · 50.0%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.3022
eV/atom
Corrected total energy
-122.2469
eV
Raw total energy
-122.2469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

VTc Mo Tc

Computed at

2023-09-11 03:27:29.314689

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: agm006113392).

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 agm006113392
data_agm006113392
_cell_length_a     4.30476
_cell_length_b     6.09821
_cell_length_c     6.80448
_cell_angle_alpha  90.00003
_cell_angle_beta   108.51559
_cell_angle_gamma  89.99995
_cell_volume       169.38013
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.83205 0.74802 0.66399 1.00000
  Tc2 Tc 0.83207 0.25193 0.66400 1.00000
  Tc3 Tc 0.50001 0.25406 1.00000 1.00000
  Tc4 Tc 0.49999 0.74594 0.00000 1.00000
  Tc5 Tc 0.16793 0.74807 0.33600 1.00000
  Tc6 Tc 0.16795 0.25198 0.33601 1.00000
  V1 V 0.66673 0.50001 0.33360 1.00000
  V2 V 0.33201 0.99999 0.66372 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.66799 0.00002 0.33628 1.00000
  V5 V 0.33327 0.50000 0.66640 1.00000
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