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Ho8ScH6

Alexandria ALEX

Alex-ID: agm072969872 · Space group: R-3 (#148)

Basic Information

Formula
Ho8ScH6
Alex-ID
agm072969872
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
286.75
ų
Cell a
6.6445
Å
Cell b
6.6445
Å
Cell c
6.6445
Å
α angle
96.73
°
β angle
96.73
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8ScH6
Ho
8.00 · 53.3%
Sc
1.00 · 6.7%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.3317
eV/atom
Corrected total energy
-67.3734
eV
Raw total energy
-67.3734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4666
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB6C8_58_spg148

Decomposition

Ho Sc HoH2

Computed at

2024-10-06 09:35:24.366883

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: agm072969872).

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 agm072969872
data_agm072969872
_cell_length_a     6.64449
_cell_length_b     6.64449
_cell_length_c     6.64449
_cell_angle_alpha  96.73415
_cell_angle_beta   96.73415
_cell_angle_gamma  96.73415
_cell_volume       286.75172
_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 0.34800 0.34800 0.34800 1.00000
  Ho2 Ho 0.65200 0.65200 0.65200 1.00000
  Ho3 Ho 0.10990 0.53828 0.78113 1.00000
  Ho4 Ho 0.78113 0.10990 0.53828 1.00000
  Ho5 Ho 0.53828 0.78113 0.10990 1.00000
  Ho6 Ho 0.89010 0.46172 0.21887 1.00000
  Ho7 Ho 0.21887 0.89010 0.46172 1.00000
  Ho8 Ho 0.46172 0.21887 0.89010 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.56382 0.46147 0.15213 1.00000
  H2 H 0.15213 0.56382 0.46147 1.00000
  H3 H 0.46147 0.15213 0.56382 1.00000
  H4 H 0.43618 0.53853 0.84787 1.00000
  H5 H 0.84787 0.43618 0.53853 1.00000
  H6 H 0.53853 0.84787 0.43618 1.00000
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