Navigation

HEAS Data Platform · Materials Science Database

HoScNi

Alexandria ALEX

Alex-ID: agm005636735 · Space group: P-62m (#189)

Basic Information

Formula
HoScNi
Alex-ID
agm005636735
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
378.18
ų
Cell a
6.8705
Å
Cell b
8.2801
Å
Cell c
8.2801
Å
α angle
68.03
°
β angle
65.49
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoScNi
Ho
6.00 · 33.3%
Sc
6.00 · 33.3%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-106.0679
eV
Raw total energy
-106.0679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
21.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Sc2Ni ScNi Ho3Ni

Computed at

2023-06-18 10:56:33.522415

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: agm005636735).

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 agm005636735
data_agm005636735
_cell_length_a     6.87053
_cell_length_b     8.28013
_cell_length_c     8.28013
_cell_angle_alpha  68.02990
_cell_angle_beta   65.48823
_cell_angle_gamma  65.48824
_cell_volume       378.18205
_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 0.15644 0.04826 0.54826 1.00000
  Ho2 Ho 0.75296 0.95174 0.45174 1.00000
  Ho3 Ho 0.35010 0.75001 0.25001 1.00000
  Ho4 Ho 0.35013 0.24999 0.74999 1.00000
  Ho5 Ho 0.75298 0.45173 0.95173 1.00000
  Ho6 Ho 0.15644 0.54827 0.04827 1.00000
  Sc1 Sc 0.01744 1.00000 0.00000 1.00000
  Sc2 Sc 0.01744 0.50000 0.50000 1.00000
  Sc3 Sc 0.75354 0.36781 0.36778 1.00000
  Sc4 Sc 0.48913 0.63220 0.63222 1.00000
  Sc5 Sc 0.48913 0.13222 0.13219 1.00000
  Sc6 Sc 0.75354 0.86778 0.86780 1.00000
  Ni1 Ni 0.75313 0.24999 0.74999 1.00000
  Ni2 Ni 0.75312 0.75001 0.25001 1.00000
  Ni3 Ni 0.08696 0.16655 0.16657 1.00000
  Ni4 Ni 0.42008 0.83345 0.83343 1.00000
  Ni5 Ni 0.42008 0.33343 0.33345 1.00000
  Ni6 Ni 0.08696 0.66657 0.66655 1.00000
Get direct link