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ScFe(H4Os)2

Alexandria ALEX

Alex-ID: agm007165064 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ScFe(H4Os)2
Alex-ID
agm007165064
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
91.51
ų
Cell a
4.4732
Å
Cell b
4.4630
Å
Cell c
5.8002
Å
α angle
69.79
°
β angle
66.69
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScFe(H4Os)2
Sc
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0898
eV/atom
Corrected total energy
-64.2494
eV
Raw total energy
-64.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
3.8889
Total magnetisation
3.3304
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

FeH ScH5Os Os H2

Computed at

2025-04-28 18:39:25

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: agm007165064).

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 agm007165064
data_agm007165064
_cell_length_a     4.47317
_cell_length_b     4.46300
_cell_length_c     5.80015
_cell_angle_alpha  69.78735
_cell_angle_beta   66.69287
_cell_angle_gamma  61.27516
_cell_volume       91.50572
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63004 0.85517 0.58905 1.00000
  H2 H 0.40835 0.13284 0.85149 1.00000
  H3 H 0.36996 0.14483 0.41095 1.00000
  H4 H 0.01302 0.89139 0.68930 1.00000
  H5 H 0.98698 0.10861 0.31070 1.00000
  H6 H 0.97256 0.36780 0.70088 1.00000
  H7 H 0.02744 0.63220 0.29912 1.00000
  H8 H 0.59165 0.86716 0.14851 1.00000
  Os1 Os 0.73227 0.69156 0.86258 1.00000
  Os2 Os 0.26773 0.30844 0.13742 1.00000
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