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Sc(HO)3

Alexandria ALEX

Alex-ID: agm005232707 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sc(HO)3
Alex-ID
agm005232707
Elements
3
Sites
28
Space group
R-3 (#148)
Crystal system
trigonal
Volume
246.97
ų
Cell a
6.8312
Å
Cell b
6.8312
Å
Cell c
6.8312
Å
α angle
109.30
°
β angle
109.30
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(HO)3
Sc
4.00 · 14.3%
H
12.00 · 42.9%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-2.2929
eV/atom
Corrected total energy
-187.9040
eV
Raw total energy
-179.4765
eV

Electronic Structure

Indirect band gap
4.9900
eV
Direct band gap
5.0812
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_92_spg148

Decomposition

ScHO2 H2O

Computed at

2023-05-11 06:54:59.669103

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: agm005232707).

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 agm005232707
data_agm005232707
_cell_length_a     6.83122
_cell_length_b     6.83122
_cell_length_c     6.83122
_cell_angle_alpha  109.29733
_cell_angle_beta   109.29733
_cell_angle_gamma  109.29733
_cell_volume       246.96631
_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 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  H1 H 0.69260 0.73401 0.04251 1.00000
  H2 H 0.30740 0.26599 0.95749 1.00000
  H3 H 0.54785 0.37429 0.82372 1.00000
  H4 H 0.45215 0.62571 0.17628 1.00000
  H5 H 0.82372 0.54785 0.37429 1.00000
  H6 H 0.17628 0.45215 0.62571 1.00000
  H7 H 0.04251 0.69260 0.73401 1.00000
  H8 H 0.95749 0.30740 0.26599 1.00000
  H9 H 0.62571 0.17628 0.45215 1.00000
  H10 H 0.37429 0.82372 0.54785 1.00000
  H11 H 0.26599 0.95749 0.30740 1.00000
  H12 H 0.73401 0.04251 0.69260 1.00000
  O1 O 0.68595 0.85664 0.16722 1.00000
  O2 O 0.31405 0.14336 0.83278 1.00000
  O3 O 0.67476 0.50267 0.82650 1.00000
  O4 O 0.32524 0.49733 0.17350 1.00000
  O5 O 0.82650 0.67476 0.50267 1.00000
  O6 O 0.17350 0.32524 0.49733 1.00000
  O7 O 0.16722 0.68595 0.85664 1.00000
  O8 O 0.83278 0.31405 0.14336 1.00000
  O9 O 0.49733 0.17350 0.32524 1.00000
  O10 O 0.50267 0.82650 0.67476 1.00000
  O11 O 0.14336 0.83278 0.31405 1.00000
  O12 O 0.85664 0.16722 0.68595 1.00000
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