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ScH6OsRh

Alexandria ALEX

Alex-ID: agm007016919 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ScH6OsRh
Alex-ID
agm007016919
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
144.35
ų
Cell a
5.8861
Å
Cell b
5.8861
Å
Cell c
5.8861
Å
α angle
120.07
°
β angle
119.79
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH6OsRh
Sc
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2724
eV/atom
Formation energy
-0.1069
eV/atom
Corrected total energy
-90.6268
eV
Raw total energy
-90.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
8.4150
Total magnetisation
0.8697
μB

Additional Information

Prototype ID

ABCD6_121_spg74

Decomposition

ScH6Rh Os

Computed at

2024-03-05 19:13:29.845290

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: agm007016919).

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 agm007016919
data_agm007016919
_cell_length_a     5.88605
_cell_length_b     5.88605
_cell_length_c     5.88605
_cell_angle_alpha  120.06739
_cell_angle_beta   119.79180
_cell_angle_gamma  90.12215
_cell_volume       144.34941
_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 0.14058 0.39058 0.75000 1.00000
  Sc2 Sc 0.85942 0.60942 0.25000 1.00000
  H1 H 0.13179 0.88179 0.25000 1.00000
  H2 H 0.60451 0.35451 0.25000 1.00000
  H3 H 0.60506 0.36374 0.72900 1.00000
  H4 H 0.13474 0.87606 0.77100 1.00000
  H5 H 0.60506 0.87606 0.24132 1.00000
  H6 H 0.13474 0.36374 0.25868 1.00000
  H7 H 0.86821 0.11821 0.75000 1.00000
  H8 H 0.39549 0.64549 0.75000 1.00000
  H9 H 0.39494 0.63626 0.27100 1.00000
  H10 H 0.86526 0.12394 0.22900 1.00000
  H11 H 0.39494 0.12394 0.75868 1.00000
  H12 H 0.86526 0.63626 0.74132 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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