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ScSbH6

Alexandria ALEX

Alex-ID: agm076187835 · Space group: P1 (#1)

Basic Information

Formula
ScSbH6
Alex-ID
agm076187835
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
107.43
ų
Cell a
4.7860
Å
Cell b
4.8012
Å
Cell c
6.2351
Å
α angle
69.24
°
β angle
58.40
°
γ angle
62.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSbH6
Sc
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2771
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-30.4895
eV
Raw total energy
-30.4895
eV

Electronic Structure

Indirect band gap
1.5898
eV
Direct band gap
1.8833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1901_spg1

Decomposition

ScH3 SbH3

Computed at

2025-06-26 23:06:17

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: agm076187835).

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 agm076187835
data_agm076187835
_cell_length_a     4.78603
_cell_length_b     4.80117
_cell_length_c     6.23506
_cell_angle_alpha  69.24423
_cell_angle_beta   58.39819
_cell_angle_gamma  62.98979
_cell_volume       107.43002
_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 0.04118 0.95912 0.01463 1.00000
  Sb1 Sb 0.26219 0.25652 0.20285 1.00000
  H1 H 0.98720 0.69865 0.81707 1.00000
  H2 H 0.48618 0.85654 0.66040 1.00000
  H3 H 0.54156 0.68861 0.73811 1.00000
  H4 H 0.98222 0.86558 0.73352 1.00000
  H5 H 0.36205 0.21383 0.88689 1.00000
  H6 H 0.08741 0.21114 0.69653 1.00000
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