Navigation

HEAS Data Platform · Materials Science Database

ScTa4Ru

Alexandria ALEX

Alex-ID: agm005459984 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ScTa4Ru
Alex-ID
agm005459984
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
113.48
ų
Cell a
5.4343
Å
Cell b
5.4343
Å
Cell c
5.4343
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa4Ru
Sc
1.00 · 16.7%
Ta
4.00 · 66.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4430
eV/atom
Formation energy
0.2145
eV/atom
Corrected total energy
-61.7309
eV
Raw total energy
-61.7309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta7Ru Sc11Ru4 Sc2Ru

Computed at

2023-03-21 20:50:34.139008

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: agm005459984).

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 agm005459984
data_agm005459984
_cell_length_a     5.43425
_cell_length_b     5.43425
_cell_length_c     5.43425
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       113.47616
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.87588 0.37471 0.37471 1.00000
  Ta2 Ta 0.37471 0.37471 0.87588 1.00000
  Ta3 Ta 0.37471 0.87588 0.37471 1.00000
  Ta4 Ta 0.37471 0.37471 0.37471 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
Get direct link