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Sc2TiNbRu4

Alexandria ALEX

Alex-ID: agm044373637 · Space group: R-3m (#166)

Basic Information

Formula
Sc2TiNbRu4
Alex-ID
agm044373637
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.77
ų
Cell a
7.7547
Å
Cell b
7.7547
Å
Cell c
7.7547
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiNbRu4
Sc
2.00 · 25.0%
Ti
1.00 · 12.5%
Nb
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.6078
eV/atom
Corrected total energy
-72.5934
eV
Raw total energy
-72.5934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5183
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ScTi4Ru5 Sc2NbRu3 ScNbRu2

Computed at

2025-03-12 23:49:31

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: agm044373637).

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 agm044373637
data_agm044373637
_cell_length_a     7.75470
_cell_length_b     7.75470
_cell_length_c     7.75470
_cell_angle_alpha  33.53578
_cell_angle_beta   33.53578
_cell_angle_gamma  33.53578
_cell_volume       126.77132
_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 0.25173 0.25173 0.25173 1.00000
  Sc2 Sc 0.74827 0.74827 0.74827 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.62487 0.62487 0.62487 1.00000
  Ru2 Ru 0.12516 0.12516 0.12516 1.00000
  Ru3 Ru 0.87484 0.87484 0.87484 1.00000
  Ru4 Ru 0.37513 0.37513 0.37513 1.00000
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