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Sc4SbH

Alexandria ALEX

Alex-ID: agm006587754 · Space group: P-1 (#2)

Basic Information

Formula
Sc4SbH
Alex-ID
agm006587754
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.41
ų
Cell a
5.7855
Å
Cell b
5.8177
Å
Cell c
8.7391
Å
α angle
85.06
°
β angle
113.28
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4SbH
Sc
8.00 · 66.7%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.5240
eV/atom
Corrected total energy
-71.6646
eV
Raw total energy
-71.6646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
12.5898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

Sc Sc2Sb ScH2

Computed at

2024-03-02 10:36:47.763036

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: agm006587754).

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 agm006587754
data_agm006587754
_cell_length_a     5.78552
_cell_length_b     5.81775
_cell_length_c     8.73909
_cell_angle_alpha  85.06067
_cell_angle_beta   113.28212
_cell_angle_gamma  116.89979
_cell_volume       239.41008
_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 0.23558 0.55688 0.41406 1.00000
  Sc2 Sc 0.26662 0.96908 0.65165 1.00000
  Sc3 Sc 0.82049 0.20544 0.00081 1.00000
  Sc4 Sc 0.63456 0.52248 0.18803 1.00000
  Sc5 Sc 0.76442 0.44312 0.58594 1.00000
  Sc6 Sc 0.73338 0.03092 0.34835 1.00000
  Sc7 Sc 0.17951 0.79456 0.99919 1.00000
  Sc8 Sc 0.36544 0.47752 0.81197 1.00000
  Sb1 Sb 0.78828 0.93548 0.70836 1.00000
  Sb2 Sb 0.21172 0.06452 0.29164 1.00000
  H1 H 0.22775 0.46039 0.00378 1.00000
  H2 H 0.77225 0.53961 0.99622 1.00000
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