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ScCo2H7Ru2

Alexandria ALEX

Alex-ID: agm006424062 · Space group: Imm2 (#44)

Basic Information

Formula
ScCo2H7Ru2
Alex-ID
agm006424062
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
93.74
ų
Cell a
7.5579
Å
Cell b
7.5579
Å
Cell c
7.5579
Å
α angle
152.43
°
β angle
151.96
°
γ angle
39.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScCo2H7Ru2
Sc
1.00 · 8.3%
Co
2.00 · 16.7%
H
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.1593
eV/atom
Corrected total energy
-63.7210
eV
Raw total energy
-63.7210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.7928
Total magnetisation
3.6869
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

ScH5Ru CoH Ru

Computed at

2024-02-29 11:32:10.010162

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: agm006424062).

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 agm006424062
data_agm006424062
_cell_length_a     7.55789
_cell_length_b     7.55789
_cell_length_c     7.55789
_cell_angle_alpha  152.43095
_cell_angle_beta   151.96465
_cell_angle_gamma  39.72583
_cell_volume       93.73629
_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 0.50073 0.50000 0.00073 1.00000
  Co1 Co 0.72877 0.24918 0.47959 1.00000
  Co2 Co 0.23041 0.75082 0.47959 1.00000
  H1 H 0.60395 0.11750 0.48645 1.00000
  H2 H 0.73831 0.76297 0.97534 1.00000
  H3 H 0.87845 0.39782 0.48063 1.00000
  H4 H 0.36895 0.88250 0.48645 1.00000
  H5 H 0.21237 0.23703 0.97534 1.00000
  H6 H 0.08280 0.60218 0.48063 1.00000
  H7 H 0.20115 0.00000 0.20115 1.00000
  Ru1 Ru 0.08343 0.10622 0.97721 1.00000
  Ru2 Ru 0.87099 0.89378 0.97721 1.00000
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