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Ta2V4Mo

Alexandria ALEX

Alex-ID: agm005999813 · Space group: R-3m (#166)

Basic Information

Formula
Ta2V4Mo
Alex-ID
agm005999813
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.16
ų
Cell a
4.4247
Å
Cell b
4.4247
Å
Cell c
12.8350
Å
α angle
89.99
°
β angle
99.92
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2V4Mo
Ta
4.00 · 28.6%
V
8.00 · 57.1%
Mo
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.0124
eV/atom
Corrected total energy
-142.1952
eV
Raw total energy
-142.1952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
21.9967
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C4_3507_spg166

Decomposition

Ta2V3Mo V5Mo TaV2

Computed at

2023-10-16 11:59:53

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: agm005999813).

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 agm005999813
data_agm005999813
_cell_length_a     4.42466
_cell_length_b     4.42466
_cell_length_c     12.83496
_cell_angle_alpha  89.99485
_cell_angle_beta   99.91589
_cell_angle_gamma  120.04893
_cell_volume       213.15996
_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
  Ta1 Ta 0.51728 0.73193 0.35608 1.00000
  Ta2 Ta 0.37585 0.16120 0.64392 1.00000
  Ta3 Ta 0.22953 0.58781 0.92491 1.00000
  Ta4 Ta 0.66291 0.30463 0.07509 1.00000
  V1 V 0.08766 0.51715 0.71179 1.00000
  V2 V 0.51133 0.22887 0.84780 1.00000
  V3 V 0.80536 0.37587 0.28821 1.00000
  V4 V 0.23270 0.08956 0.42892 1.00000
  V5 V 0.66064 0.80378 0.57108 1.00000
  V6 V 0.38107 0.66353 0.15220 1.00000
  V7 V 0.09191 0.01904 0.21821 1.00000
  V8 V 0.80083 0.87370 0.78179 1.00000
  Mo1 Mo 0.94663 0.44663 0.50000 1.00000
  Mo2 Mo 0.94631 0.94631 1.00000 1.00000
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