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V3TcMo2

Alexandria ALEX

Alex-ID: agm005696357 · Space group: Cmmm (#65)

Basic Information

Formula
V3TcMo2
Alex-ID
agm005696357
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.50
ų
Cell a
4.3187
Å
Cell b
6.8363
Å
Cell c
6.1223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3TcMo2
V
6.00 · 50.0%
Tc
2.00 · 16.7%
Mo
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-121.5012
eV
Raw total energy
-121.5012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.3990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

VMo2 V2Tc

Computed at

2023-08-25 07:45:17.532441

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: agm005696357).

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 agm005696357
data_agm005696357
_cell_length_a     4.31871
_cell_length_b     6.83627
_cell_length_c     6.12232
_cell_angle_alpha  89.99968
_cell_angle_beta   89.99900
_cell_angle_gamma  71.58680
_cell_volume       171.50081
_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 0.83263 0.33481 0.75224 1.00000
  V2 V 0.49996 0.00000 0.24792 1.00000
  V3 V 0.16737 0.66519 0.24776 1.00000
  V4 V 0.83256 0.33481 0.24776 1.00000
  V5 V 0.16744 0.66519 0.75224 1.00000
  V6 V 0.50004 1.00000 0.75208 1.00000
  Tc1 Tc 0.33308 0.33385 1.00000 1.00000
  Tc2 Tc 0.66692 0.66615 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.33310 0.33379 0.50000 1.00000
  Mo4 Mo 0.66690 0.66621 0.50000 1.00000
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