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Sc2Sb2H3

Alexandria ALEX

Alex-ID: agm007253103 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Sb2H3
Alex-ID
agm007253103
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.50
ų
Cell a
6.0592
Å
Cell b
6.0592
Å
Cell c
6.9691
Å
α angle
55.13
°
β angle
55.13
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Sb2H3
Sc
2.00 · 28.6%
Sb
2.00 · 28.6%
H
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.5509
eV/atom
Corrected total energy
-34.4832
eV
Raw total energy
-34.4832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

Sc2SbH4 ScSb Sb

Computed at

2024-03-26 03:00:51.822657

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: agm007253103).

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 agm007253103
data_agm007253103
_cell_length_a     6.05917
_cell_length_b     6.05917
_cell_length_c     6.96910
_cell_angle_alpha  55.13458
_cell_angle_beta   55.13458
_cell_angle_gamma  33.57196
_cell_volume       113.49685
_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 0.39439 0.39439 0.34368 1.00000
  Sc2 Sc 0.60561 0.60561 0.65632 1.00000
  Sb1 Sb 0.13858 0.13858 0.25022 1.00000
  Sb2 Sb 0.86142 0.86142 0.74978 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.19212 0.19212 0.64273 1.00000
  H3 H 0.80788 0.80788 0.35727 1.00000
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