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Ta2VZnRu4

Alexandria ALEX

Alex-ID: agm045070747 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta2VZnRu4
Alex-ID
agm045070747
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
118.85
ų
Cell a
7.6212
Å
Cell b
7.6212
Å
Cell c
7.6212
Å
α angle
33.31
°
β angle
33.31
°
γ angle
33.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2VZnRu4
Ta
2.00 · 25.0%
V
1.00 · 12.5%
Zn
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.3745
eV/atom
Corrected total energy
-74.2011
eV
Raw total energy
-74.2011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9250
Total magnetisation
0.3334
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ta2VRu5 V5Ru3 V3ZnRu4 Ta2ZnRu3

Computed at

2024-11-09 06:56:55.748104

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: agm045070747).

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 agm045070747
data_agm045070747
_cell_length_a     7.62119
_cell_length_b     7.62119
_cell_length_c     7.62119
_cell_angle_alpha  33.30765
_cell_angle_beta   33.30765
_cell_angle_gamma  33.30765
_cell_volume       118.84791
_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 0.75244 0.75244 0.75244 1.00000
  Ta2 Ta 0.24756 0.24756 0.24756 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.37235 0.37235 0.37235 1.00000
  Ru2 Ru 0.87758 0.87758 0.87758 1.00000
  Ru3 Ru 0.12242 0.12242 0.12242 1.00000
  Ru4 Ru 0.62765 0.62765 0.62765 1.00000
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