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ScTaV

Alexandria ALEX

Alex-ID: agm002017650 · Space group: Ima2 (#46)

Basic Information

Formula
ScTaV
Alex-ID
agm002017650
Elements
3
Sites
12
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
223.20
ų
Cell a
5.6963
Å
Cell b
7.8360
Å
Cell c
5.0004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTaV
Sc
4.00 · 33.3%
Ta
4.00 · 33.3%
V
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
0.2004
eV/atom
Corrected total energy
-106.8067
eV
Raw total energy
-106.8066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.0671
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC_689_spg74

Decomposition

TaV2 Sc Ta

Computed at

2021-11-13 05:21:41.199670

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: agm002017650).

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 agm002017650
data_agm002017650
_cell_length_a     5.69628
_cell_length_b     7.83598
_cell_length_c     5.00044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.19901
_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 0.25000 0.36664 0.63102 1.00000
  Sc2 Sc 0.75000 0.63336 0.63102 1.00000
  Sc3 Sc 0.75000 0.86664 0.13102 1.00000
  Sc4 Sc 0.25000 0.13336 0.13102 1.00000
  Ta1 Ta 0.00000 0.00000 0.62012 1.00000
  Ta2 Ta 0.50000 0.00000 0.62012 1.00000
  Ta3 Ta 0.50000 0.50000 0.12012 1.00000
  Ta4 Ta 0.00000 0.50000 0.12012 1.00000
  V1 V 0.25000 0.71988 0.44516 1.00000
  V2 V 0.75000 0.28012 0.44516 1.00000
  V3 V 0.75000 0.21988 0.94516 1.00000
  V4 V 0.25000 0.78012 0.94516 1.00000
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