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ScH8OsRu2

Alexandria ALEX

Alex-ID: agm007174530 · Space group: P-1 (#2)

Basic Information

Formula
ScH8OsRu2
Alex-ID
agm007174530
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
93.97
ų
Cell a
4.6754
Å
Cell b
4.6301
Å
Cell c
5.4335
Å
α angle
71.00
°
β angle
68.20
°
γ angle
60.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH8OsRu2
Sc
1.00 · 8.3%
H
8.00 · 66.7%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2119
eV/atom
Formation energy
-0.0502
eV/atom
Corrected total energy
-62.6329
eV
Raw total energy
-62.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6242
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

H8Ru3 Os5Ru ScH5Ru H2

Computed at

2025-05-28 04:13:00

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: agm007174530).

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 agm007174530
data_agm007174530
_cell_length_a     4.67544
_cell_length_b     4.63009
_cell_length_c     5.43350
_cell_angle_alpha  71.00496
_cell_angle_beta   68.20325
_cell_angle_gamma  60.99435
_cell_volume       93.97070
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.65596 0.83119 0.57492 1.00000
  H2 H 0.36100 0.10390 0.83867 1.00000
  H3 H 0.34404 0.16881 0.42508 1.00000
  H4 H 0.01602 0.86264 0.71409 1.00000
  H5 H 0.98398 0.13736 0.28591 1.00000
  H6 H 0.90865 0.34633 0.72106 1.00000
  H7 H 0.09135 0.65367 0.27894 1.00000
  H8 H 0.63900 0.89610 0.16133 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.71506 0.68932 0.87459 1.00000
  Ru2 Ru 0.28494 0.31068 0.12541 1.00000
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