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HoScAl2O6

Alexandria ALEX

Alex-ID: agm063671997 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
HoScAl2O6
Alex-ID
agm063671997
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
238.89
ų
Cell a
6.7321
Å
Cell b
6.7321
Å
Cell c
5.4595
Å
α angle
80.03
°
β angle
99.97
°
γ angle
97.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScAl2O6
Ho
2.00 · 10.0%
Sc
2.00 · 10.0%
Al
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-3.7307
eV/atom
Corrected total energy
-170.9151
eV
Raw total energy
-162.4876
eV

Electronic Structure

Indirect band gap
4.6063
eV
Direct band gap
4.8290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Sc3AlO6 Ho3Al5O12

Computed at

2024-12-28 23:15:36

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: agm063671997).

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 agm063671997
data_agm063671997
_cell_length_a     6.73210
_cell_length_b     6.73210
_cell_length_c     5.45955
_cell_angle_alpha  80.03156
_cell_angle_beta   99.96844
_cell_angle_gamma  97.12113
_cell_volume       238.88881
_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
  Ho1 Ho 0.18407 0.18407 0.75000 1.00000
  Ho2 Ho 0.81593 0.81593 0.25000 1.00000
  Sc1 Sc 0.59371 0.59371 0.75000 1.00000
  Sc2 Sc 0.40629 0.40629 0.25000 1.00000
  Al1 Al 0.88754 0.30525 0.22276 1.00000
  Al2 Al 0.30525 0.88754 0.27724 1.00000
  Al3 Al 0.11246 0.69475 0.77724 1.00000
  Al4 Al 0.69475 0.11246 0.72276 1.00000
  O1 O 0.61946 0.86774 0.86794 1.00000
  O2 O 0.86774 0.61946 0.63206 1.00000
  O3 O 0.38054 0.13226 0.13206 1.00000
  O4 O 0.13226 0.38054 0.36794 1.00000
  O5 O 0.89970 0.18414 0.95992 1.00000
  O6 O 0.18414 0.89970 0.54008 1.00000
  O7 O 0.10030 0.81586 0.04008 1.00000
  O8 O 0.81586 0.10030 0.45992 1.00000
  O9 O 0.50971 0.28832 0.63311 1.00000
  O10 O 0.28832 0.50971 0.86689 1.00000
  O11 O 0.49029 0.71168 0.36689 1.00000
  O12 O 0.71168 0.49029 0.13311 1.00000
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