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Ho6ScH8

Alexandria ALEX

Alex-ID: agm072901485 · Space group: R-3 (#148)

Basic Information

Formula
Ho6ScH8
Alex-ID
agm072901485
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
233.40
ų
Cell a
6.2663
Å
Cell b
6.2663
Å
Cell c
6.2663
Å
α angle
99.97
°
β angle
99.97
°
γ angle
99.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ScH8
Ho
6.00 · 40.0%
Sc
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-67.9122
eV
Raw total energy
-67.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6326
Total magnetisation
0.8928
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ho Sc HoH2

Computed at

2024-10-06 10:23:35.509823

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: agm072901485).

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 agm072901485
data_agm072901485
_cell_length_a     6.26628
_cell_length_b     6.26628
_cell_length_c     6.26628
_cell_angle_alpha  99.96722
_cell_angle_beta   99.96722
_cell_angle_gamma  99.96722
_cell_volume       233.39519
_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 0.56614 0.28790 0.14270 1.00000
  Ho2 Ho 0.14270 0.56614 0.28790 1.00000
  Ho3 Ho 0.28790 0.14270 0.56614 1.00000
  Ho4 Ho 0.43386 0.71210 0.85730 1.00000
  Ho5 Ho 0.85730 0.43386 0.71210 1.00000
  Ho6 Ho 0.71210 0.85730 0.43386 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24298 0.24298 0.24298 1.00000
  H2 H 0.75702 0.75702 0.75702 1.00000
  H3 H 0.18199 0.46572 0.60447 1.00000
  H4 H 0.60447 0.18199 0.46572 1.00000
  H5 H 0.46572 0.60447 0.18199 1.00000
  H6 H 0.81801 0.53428 0.39553 1.00000
  H7 H 0.39553 0.81801 0.53428 1.00000
  H8 H 0.53428 0.39553 0.81801 1.00000
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