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VTcMo3

Alexandria ALEX

Alex-ID: agm005773931 · Space group: Cmcm (#63)

Basic Information

Formula
VTcMo3
Alex-ID
agm005773931
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
151.13
ų
Cell a
4.3957
Å
Cell b
4.3980
Å
Cell c
8.1204
Å
α angle
90.00
°
β angle
105.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTcMo3
V
2.00 · 20.0%
Tc
2.00 · 20.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.0649
eV/atom
Corrected total energy
-104.6049
eV
Raw total energy
-104.6049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
7.5435
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

VTc Mo

Computed at

2023-07-06 03:36:42.605884

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: agm005773931).

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 agm005773931
data_agm005773931
_cell_length_a     4.39565
_cell_length_b     4.39804
_cell_length_c     8.12043
_cell_angle_alpha  90.00099
_cell_angle_beta   105.70318
_cell_angle_gamma  90.00000
_cell_volume       151.12668
_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 0.75137 0.74999 0.50274 1.00000
  V2 V 0.24863 0.25001 0.49726 1.00000
  Tc1 Tc 0.55423 0.75004 0.10845 1.00000
  Tc2 Tc 0.44577 0.24996 0.89155 1.00000
  Mo1 Mo 0.94911 0.74998 0.89822 1.00000
  Mo2 Mo 0.05089 0.25002 0.10178 1.00000
  Mo3 Mo 0.34794 0.74998 0.69588 1.00000
  Mo4 Mo 0.65206 0.25002 0.30412 1.00000
  Mo5 Mo 0.15248 0.75003 0.30495 1.00000
  Mo6 Mo 0.84752 0.24997 0.69505 1.00000
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