Navigation

HEAS Data Platform · Materials Science Database

ScH4Os

Alexandria ALEX

Alex-ID: agm006707207 · Space group: Cmcm (#63)

Basic Information

Formula
ScH4Os
Alex-ID
agm006707207
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
99.02
ų
Cell a
4.5341
Å
Cell b
3.7472
Å
Cell c
6.0926
Å
α angle
106.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScH4Os
Sc
2.00 · 16.7%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-64.9671
eV
Raw total energy
-64.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_395_spg14

Decomposition

ScH3 ScH5Os Os

Computed at

2024-02-24 13:14:11

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: agm006707207).

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 agm006707207
data_agm006707207
_cell_length_a     4.53411
_cell_length_b     3.74721
_cell_length_c     6.09262
_cell_angle_alpha  106.94984
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.01829
_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 0.25000 0.86334 0.72968 1.00000
  Sc2 Sc 0.75000 0.13666 0.27032 1.00000
  H1 H 0.98088 0.70683 0.41065 1.00000
  H2 H 0.48088 0.29317 0.58935 1.00000
  H3 H 0.51912 0.70683 0.41065 1.00000
  H4 H 0.01912 0.29317 0.58935 1.00000
  H5 H 0.75000 0.88873 0.78501 1.00000
  H6 H 0.25000 0.11127 0.21499 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.25000 0.61337 0.21471 1.00000
  Os2 Os 0.75000 0.38663 0.78529 1.00000
Get direct link