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KScTa4

Alexandria ALEX

Alex-ID: agm005472967 · Space group: F-43m (#216)

Basic Information

Formula
KScTa4
Alex-ID
agm005472967
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
134.47
ų
Cell a
5.7506
Å
Cell b
5.7506
Å
Cell c
5.7506
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScTa4
K
1.00 · 16.7%
Sc
1.00 · 16.7%
Ta
4.00 · 66.7%

Energy & Stability

Energy above hull
0.8814
eV/atom
Formation energy
0.8814
eV/atom
Corrected total energy
-49.5559
eV
Raw total energy
-49.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8530
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

K Sc Ta

Computed at

2023-03-21 08:34:10.692534

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: agm005472967).

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 agm005472967
data_agm005472967
_cell_length_a     5.75057
_cell_length_b     5.75057
_cell_length_c     5.75057
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       134.46756
_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
  K1 K 0.75000 0.75000 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.88110 0.37297 0.37297 1.00000
  Ta2 Ta 0.37297 0.37297 0.88110 1.00000
  Ta3 Ta 0.37297 0.88110 0.37297 1.00000
  Ta4 Ta 0.37297 0.37297 0.37297 1.00000
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