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Sc2HO3

Alexandria ALEX

Alex-ID: agm005680035 · Space group: C2/c (#15)

Basic Information

Formula
Sc2HO3
Alex-ID
agm005680035
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
134.47
ų
Cell a
4.2364
Å
Cell b
5.5692
Å
Cell c
6.4902
Å
α angle
106.87
°
β angle
90.00
°
γ angle
112.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2HO3
Sc
4.00 · 33.3%
H
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3327
eV/atom
Formation energy
-2.9767
eV/atom
Corrected total energy
-97.2749
eV
Raw total energy
-93.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
5.8464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1339_spg15

Decomposition

Sc2O3 H2

Computed at

2023-07-10 11:56:43.369208

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: agm005680035).

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 agm005680035
data_agm005680035
_cell_length_a     4.23638
_cell_length_b     5.56918
_cell_length_c     6.49025
_cell_angle_alpha  106.86887
_cell_angle_beta   90.00000
_cell_angle_gamma  112.35484
_cell_volume       134.46607
_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 0.32962 0.66071 0.41539 1.00000
  Sc2 Sc 0.33110 0.66071 0.91539 1.00000
  Sc3 Sc 0.66890 0.33929 0.08461 1.00000
  Sc4 Sc 0.67038 0.33929 0.58461 1.00000
  H1 H 0.19489 1.00000 0.25000 1.00000
  H2 H 0.80511 0.00000 0.75000 1.00000
  O1 O 0.57212 0.00000 0.75000 1.00000
  O2 O 0.42788 1.00000 0.25000 1.00000
  O3 O 0.81386 0.62534 0.90537 1.00000
  O4 O 0.18852 0.37466 0.59463 1.00000
  O5 O 0.81148 0.62534 0.40537 1.00000
  O6 O 0.18614 0.37466 0.09463 1.00000
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