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Ho6ScNi2

Alexandria ALEX

Alex-ID: agm005808382 · Space group: Immm (#71)

Basic Information

Formula
Ho6ScNi2
Alex-ID
agm005808382
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
456.90
ų
Cell a
8.4156
Å
Cell b
8.4156
Å
Cell c
8.4156
Å
α angle
105.18
°
β angle
111.70
°
γ angle
111.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ScNi2
Ho
12.00 · 66.7%
Sc
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-93.6447
eV
Raw total energy
-93.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
24.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sc2Ni Ho3Ni Ho

Computed at

2023-07-09 13:12:43.598238

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: agm005808382).

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 agm005808382
data_agm005808382
_cell_length_a     8.41556
_cell_length_b     8.41556
_cell_length_c     8.41556
_cell_angle_alpha  105.18414
_cell_angle_beta   111.70446
_cell_angle_gamma  111.60826
_cell_volume       456.89543
_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 0.52958 0.81525 0.71433 1.00000
  Ho2 Ho 0.47042 0.18475 0.28567 1.00000
  Ho3 Ho 0.10092 0.81525 0.28567 1.00000
  Ho4 Ho 0.89908 0.18475 0.71433 1.00000
  Ho5 Ho 0.79955 0.04343 0.24388 1.00000
  Ho6 Ho 0.20045 0.95657 0.75612 1.00000
  Ho7 Ho 0.20045 0.44433 0.24388 1.00000
  Ho8 Ho 0.79955 0.55567 0.75612 1.00000
  Ho9 Ho 0.68981 0.31995 0.00976 1.00000
  Ho10 Ho 0.31019 0.68005 0.99024 1.00000
  Ho11 Ho 0.31019 0.31995 0.63013 1.00000
  Ho12 Ho 0.68981 0.68005 0.36987 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.11915 0.61915 1.00000
  Ni2 Ni 0.50000 0.88085 0.38085 1.00000
  Ni3 Ni 0.69023 0.69023 1.00000 1.00000
  Ni4 Ni 0.30977 0.30977 0.00000 1.00000
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