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Sc2ZnH6Os

Alexandria ALEX

Alex-ID: agm008239266 · Space group: R-3m (#166)

Basic Information

Formula
Sc2ZnH6Os
Alex-ID
agm008239266
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.33
ų
Cell a
12.7136
Å
Cell b
12.7136
Å
Cell c
12.7136
Å
α angle
19.71
°
β angle
19.71
°
γ angle
19.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2ZnH6Os
Sc
4.00 · 20.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-96.0160
eV
Raw total energy
-96.0160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
7.2160
Total magnetisation
0.9552
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Zn41Os8 ScH3 Os

Computed at

2024-03-10 20:31:56.922341

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: agm008239266).

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 agm008239266
data_agm008239266
_cell_length_a     12.71361
_cell_length_b     12.71361
_cell_length_c     12.71361
_cell_angle_alpha  19.70544
_cell_angle_beta   19.70544
_cell_angle_gamma  19.70544
_cell_volume       204.32970
_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 0.87024 0.87024 0.87024 1.00000
  Sc2 Sc 0.12976 0.12976 0.12976 1.00000
  Sc3 Sc 0.70427 0.70427 0.70427 1.00000
  Sc4 Sc 0.29573 0.29573 0.29573 1.00000
  Zn1 Zn 0.58173 0.58173 0.58173 1.00000
  Zn2 Zn 0.41827 0.41827 0.41827 1.00000
  H1 H 0.34690 0.34690 0.88976 1.00000
  H2 H 0.34690 0.88976 0.34690 1.00000
  H3 H 0.88976 0.34690 0.34690 1.00000
  H4 H 0.65310 0.65310 0.11024 1.00000
  H5 H 0.65310 0.11024 0.65310 1.00000
  H6 H 0.11024 0.65310 0.65310 1.00000
  H7 H 0.20422 0.20422 0.67908 1.00000
  H8 H 0.20422 0.67908 0.20422 1.00000
  H9 H 0.67908 0.20422 0.20422 1.00000
  H10 H 0.79578 0.79578 0.32092 1.00000
  H11 H 0.79578 0.32092 0.79578 1.00000
  H12 H 0.32092 0.79578 0.79578 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
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