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ScU(H3Os)2

Alexandria ALEX

Alex-ID: agm007809545 · Space group: C2/c (#15)

Basic Information

Formula
ScU(H3Os)2
Alex-ID
agm007809545
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.81
ų
Cell a
5.8200
Å
Cell b
5.8200
Å
Cell c
5.9040
Å
α angle
78.49
°
β angle
78.49
°
γ angle
100.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU(H3Os)2
Sc
2.00 · 10.0%
U
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-125.2419
eV
Raw total energy
-125.2419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
14.3050
Total magnetisation
3.2438
μB

Additional Information

Prototype ID

ABC2D6_560_spg15

Decomposition

ScH3 UH3 Os

Computed at

2024-03-05 19:50:36.695162

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: agm007809545).

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 agm007809545
data_agm007809545
_cell_length_a     5.81999
_cell_length_b     5.81999
_cell_length_c     5.90404
_cell_angle_alpha  78.48798
_cell_angle_beta   78.48798
_cell_angle_gamma  100.49790
_cell_volume       186.81340
_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 0.40990 0.59010 0.75000 1.00000
  Sc2 Sc 0.59010 0.40990 0.25000 1.00000
  U1 U 0.85276 0.14724 0.75000 1.00000
  U2 U 0.14724 0.85276 0.25000 1.00000
  H1 H 0.44895 0.90887 0.89064 1.00000
  H2 H 0.09113 0.55105 0.60936 1.00000
  H3 H 0.55105 0.09113 0.10936 1.00000
  H4 H 0.90887 0.44895 0.39064 1.00000
  H5 H 0.19909 0.20433 0.93385 1.00000
  H6 H 0.79567 0.80091 0.56615 1.00000
  H7 H 0.80091 0.79567 0.06615 1.00000
  H8 H 0.20433 0.19909 0.43385 1.00000
  H9 H 0.55917 0.32629 0.61398 1.00000
  H10 H 0.67371 0.44083 0.88602 1.00000
  H11 H 0.44083 0.67371 0.38602 1.00000
  H12 H 0.32629 0.55917 0.11398 1.00000
  Os1 Os 0.06666 0.33285 0.18048 1.00000
  Os2 Os 0.66715 0.93334 0.31952 1.00000
  Os3 Os 0.93334 0.66715 0.81952 1.00000
  Os4 Os 0.33285 0.06666 0.68048 1.00000
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