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ScTaV

Alexandria ALEX

Alex-ID: agm002017653 · Space group: Cm (#8)

Basic Information

Formula
ScTaV
Alex-ID
agm002017653
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
217.60
ų
Cell a
5.8404
Å
Cell b
4.6049
Å
Cell c
9.6989
Å
α angle
90.00
°
β angle
123.47
°
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
0.2498
eV/atom
Formation energy
0.1930
eV/atom
Corrected total energy
-106.8948
eV
Raw total energy
-106.8948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
17.4680
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

ABC_2427_spg74

Decomposition

TaV2 Sc Ta

Computed at

2021-11-13 05:27:19.380643

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: agm002017653).

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 agm002017653
data_agm002017653
_cell_length_a     5.84044
_cell_length_b     4.60488
_cell_length_c     9.69892
_cell_angle_alpha  90.00000
_cell_angle_beta   123.46626
_cell_angle_gamma  90.00000
_cell_volume       217.60230
_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 0.50886 0.00000 0.59850 1.00000
  Sc2 Sc 0.50886 0.50000 0.09850 1.00000
  Sc3 Sc 0.33415 0.00000 0.24551 1.00000
  Sc4 Sc 0.33415 0.50000 0.74551 1.00000
  Ta1 Ta 0.95088 0.00000 0.54363 1.00000
  Ta2 Ta 0.95088 0.50000 0.04363 1.00000
  Ta3 Ta 0.12255 0.00000 0.88981 1.00000
  Ta4 Ta 0.12255 0.50000 0.38981 1.00000
  V1 V 0.69061 0.00000 0.95146 1.00000
  V2 V 0.69061 0.50000 0.45146 1.00000
  V3 V 0.86238 0.00000 0.24143 1.00000
  V4 V 0.86238 0.50000 0.74143 1.00000
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