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Sc2SbH

Alexandria ALEX

Alex-ID: agm005625035 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc2SbH
Alex-ID
agm005625035
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
157.48
ų
Cell a
4.0293
Å
Cell b
6.3290
Å
Cell c
6.3290
Å
α angle
102.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SbH
Sc
4.00 · 50.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
-0.5249
eV/atom
Corrected total energy
-44.2496
eV
Raw total energy
-44.2496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
7.1726
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_8907_spg65

Decomposition

Sc5Sb3 ScSb ScH2

Computed at

2023-07-10 04:33:57.360272

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: agm005625035).

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 agm005625035
data_agm005625035
_cell_length_a     4.02934
_cell_length_b     6.32896
_cell_length_c     6.32896
_cell_angle_alpha  102.65492
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.47768
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.21053 0.78947 1.00000
  Sb2 Sb 0.50000 0.78947 0.21053 1.00000
  H1 H 0.00000 0.70088 0.70088 1.00000
  H2 H 0.00000 0.29912 0.29912 1.00000
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