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Sc2VGaRu4

Alexandria ALEX

Alex-ID: agm040192002 · Space group: R-3m (#166)

Basic Information

Formula
Sc2VGaRu4
Alex-ID
agm040192002
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.09
ų
Cell a
7.5249
Å
Cell b
7.5249
Å
Cell c
7.5249
Å
α angle
34.21
°
β angle
34.21
°
γ angle
34.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2VGaRu4
Sc
2.00 · 25.0%
V
1.00 · 12.5%
Ga
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.4768
eV/atom
Corrected total energy
-65.7284
eV
Raw total energy
-65.7284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1168
eV
DOS at Fermi level
6.5602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

ScRu2 Sc2VRu3 VGaRu2 Sc6GaRu5

Computed at

2025-03-07 08:48:28

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: agm040192002).

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 agm040192002
data_agm040192002
_cell_length_a     7.52487
_cell_length_b     7.52487
_cell_length_c     7.52487
_cell_angle_alpha  34.20948
_cell_angle_beta   34.20948
_cell_angle_gamma  34.20948
_cell_volume       120.09460
_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 0.24633 0.24633 0.24633 1.00000
  Sc2 Sc 0.75367 0.75367 0.75367 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.62708 0.62708 0.62708 1.00000
  Ru2 Ru 0.11954 0.11954 0.11954 1.00000
  Ru3 Ru 0.88046 0.88046 0.88046 1.00000
  Ru4 Ru 0.37292 0.37292 0.37292 1.00000
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