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Sc8(HO)3

Alexandria ALEX

Alex-ID: agm005696257 · Space group: R-3m (#166)

Basic Information

Formula
Sc8(HO)3
Alex-ID
agm005696257
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.15
ų
Cell a
6.4529
Å
Cell b
6.4529
Å
Cell c
6.4529
Å
α angle
60.27
°
β angle
60.27
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8(HO)3
Sc
8.00 · 57.1%
H
3.00 · 21.4%
O
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-1.5693
eV/atom
Corrected total energy
-97.2165
eV
Raw total energy
-95.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3657
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Sc2O3 Sc ScH2

Computed at

2023-06-29 09:44:30.530770

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: agm005696257).

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 agm005696257
data_agm005696257
_cell_length_a     6.45288
_cell_length_b     6.45288
_cell_length_c     6.45288
_cell_angle_alpha  60.26775
_cell_angle_beta   60.26773
_cell_angle_gamma  60.26774
_cell_volume       191.14800
_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 0.74967 0.74967 0.74967 1.00000
  Sc2 Sc 0.24686 0.74459 0.74459 1.00000
  Sc3 Sc 0.74459 0.24686 0.74459 1.00000
  Sc4 Sc 0.74459 0.74459 0.24686 1.00000
  Sc5 Sc 0.25033 0.25033 0.25033 1.00000
  Sc6 Sc 0.75314 0.25541 0.25541 1.00000
  Sc7 Sc 0.25541 0.75314 0.25541 1.00000
  Sc8 Sc 0.25541 0.25541 0.75314 1.00000
  H1 H 0.37614 0.37614 0.37614 1.00000
  H2 H 0.62386 0.62386 0.62386 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
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