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Sc2TaV2

Alexandria ALEX

Alex-ID: agm003014696 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2TaV2
Alex-ID
agm003014696
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
190.90
ų
Cell a
6.4383
Å
Cell b
6.4383
Å
Cell c
4.6052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TaV2
Sc
4.00 · 40.0%
Ta
2.00 · 20.0%
V
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4076
eV/atom
Formation energy
0.3395
eV/atom
Corrected total energy
-82.1111
eV
Raw total energy
-82.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4088
Total magnetisation
1.1711
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

TaV2 Sc

Computed at

2020-07-07 15:15:45

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: agm003014696).

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 agm003014696
data_agm003014696
_cell_length_a     6.43833
_cell_length_b     6.43833
_cell_length_c     4.60521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.89546
_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
  Sc1 Sc 0.17093 0.67093 0.50000 1.00000
  Sc2 Sc 0.67093 0.82907 0.50000 1.00000
  Sc3 Sc 0.82907 0.32907 0.50000 1.00000
  Sc4 Sc 0.32907 0.17093 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.36517 0.86517 0.00000 1.00000
  V2 V 0.86517 0.63483 0.00000 1.00000
  V3 V 0.63483 0.13483 0.00000 1.00000
  V4 V 0.13483 0.36517 0.00000 1.00000
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