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ScV(GaRu2)2

Alexandria ALEX

Alex-ID: agm044258271 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
ScV(GaRu2)2
Alex-ID
agm044258271
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.38
ų
Cell a
7.5105
Å
Cell b
7.5105
Å
Cell c
7.5105
Å
α angle
33.57
°
β angle
33.57
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScV(GaRu2)2
Sc
1.00 · 12.5%
V
1.00 · 12.5%
Ga
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.4580
eV/atom
Corrected total energy
-62.2765
eV
Raw total energy
-62.2765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3419
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ScRu2 ScGa2Ru3 VGaRu2 Sc6GaRu5

Computed at

2024-10-02 04:12:56.446058

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: agm044258271).

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 agm044258271
data_agm044258271
_cell_length_a     7.51047
_cell_length_b     7.51047
_cell_length_c     7.51047
_cell_angle_alpha  33.56942
_cell_angle_beta   33.56942
_cell_angle_gamma  33.56942
_cell_volume       115.37722
_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
  V1 V 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.74830 0.74830 0.74830 1.00000
  Ga2 Ga 0.25170 0.25170 0.25170 1.00000
  Ru1 Ru 0.37977 0.37977 0.37977 1.00000
  Ru2 Ru 0.87094 0.87094 0.87094 1.00000
  Ru3 Ru 0.12906 0.12906 0.12906 1.00000
  Ru4 Ru 0.62023 0.62023 0.62023 1.00000
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