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TaVP

Alexandria ALEX

Alex-ID: agm005671895 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
TaVP
Alex-ID
agm005671895
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
177.35
ų
Cell a
3.3390
Å
Cell b
7.2879
Å
Cell c
7.2879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaVP
Ta
4.00 · 33.3%
V
4.00 · 33.3%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3867
eV/atom
Formation energy
-0.4403
eV/atom
Corrected total energy
-110.8079
eV
Raw total energy
-110.8079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
6.0322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8743_spg84

Decomposition

TaVP

Computed at

2023-06-18 06:35:28.534507

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: agm005671895).

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 agm005671895
data_agm005671895
_cell_length_a     3.33902
_cell_length_b     7.28791
_cell_length_c     7.28791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.34712
_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 0.50000 0.74097 0.56065 1.00000
  Ta2 Ta 0.00000 0.43935 0.74097 1.00000
  Ta3 Ta 0.00000 0.56065 0.25903 1.00000
  Ta4 Ta 0.50000 0.25903 0.43935 1.00000
  V1 V 0.50000 0.86855 0.15082 1.00000
  V2 V 0.50000 0.13145 0.84918 1.00000
  V3 V 0.00000 0.15082 0.13145 1.00000
  V4 V 0.00000 0.84918 0.86855 1.00000
  P1 P 0.50000 0.36205 0.09097 1.00000
  P2 P 0.00000 0.90903 0.36205 1.00000
  P3 P 0.00000 0.09097 0.63795 1.00000
  P4 P 0.50000 0.63795 0.90903 1.00000
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