Sc2VRu3

Alexandria ALEX

Alex-ID: agm043074473 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Sc2VRu3

Alex-ID

agm043074473

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

370.97

Å³

Cell a

13.6256

Cell b

13.6256

Cell c

4.4451

α angle

90.00

β angle

90.00

γ angle

153.29

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc2VRu3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0052

eV/atom

Formation energy

-0.5102

eV/atom

Corrected total energy

-210.6828

Raw total energy

-210.6828

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0626

DOS at Fermi level

11.5127

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

Sc2VRu3

Computed at

2025-01-01 05:27:02

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: agm043074473).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm043074473
data_agm043074473
_cell_length_a     13.62565
_cell_length_b     13.62565
_cell_length_c     4.44512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.28725
_cell_volume       370.97479
_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 0.87457 0.12543 0.75000 1.00000
  Sc2 Sc 0.29219 0.70781 0.25000 1.00000
  Sc3 Sc 0.70781 0.29219 0.75000 1.00000
  Sc4 Sc 0.12543 0.87457 0.25000 1.00000
  Sc5 Sc 0.62480 0.37520 0.25000 1.00000
  Sc6 Sc 0.54194 0.45806 0.75000 1.00000
  Sc7 Sc 0.45806 0.54194 0.25000 1.00000
  Sc8 Sc 0.37520 0.62480 0.75000 1.00000
  V1 V 0.79133 0.20867 0.25000 1.00000
  V2 V 0.20867 0.79133 0.75000 1.00000
  V3 V 0.04135 0.95865 0.75000 1.00000
  V4 V 0.95865 0.04135 0.25000 1.00000
  Ru1 Ru 0.03284 0.45462 0.75000 1.00000
  Ru2 Ru 0.54538 0.96716 0.75000 1.00000
  Ru3 Ru 0.96716 0.54538 0.25000 1.00000
  Ru4 Ru 0.45462 0.03284 0.25000 1.00000
  Ru5 Ru 0.88816 0.63852 0.75000 1.00000
  Ru6 Ru 0.36148 0.11184 0.75000 1.00000
  Ru7 Ru 0.27055 0.19247 0.25000 1.00000
  Ru8 Ru 0.80753 0.72945 0.25000 1.00000
  Ru9 Ru 0.72945 0.80753 0.75000 1.00000
  Ru10 Ru 0.19247 0.27055 0.75000 1.00000
  Ru11 Ru 0.11184 0.36148 0.25000 1.00000
  Ru12 Ru 0.63852 0.88816 0.25000 1.00000

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