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Ho(ZrSc2)2

Alexandria ALEX

Alex-ID: agm036623498 · Space group: R-3m (#166)

Basic Information

Formula
Ho(ZrSc2)2
Alex-ID
agm036623498
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.99
ų
Cell a
18.5793
Å
Cell b
18.5793
Å
Cell c
18.5793
Å
α angle
10.21
°
β angle
10.21
°
γ angle
10.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ZrSc2)2
Ho
1.00 · 14.3%
Zr
2.00 · 28.6%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-46.8555
eV
Raw total energy
-46.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.5023
Total magnetisation
1.0066
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

ZrSc2 Ho

Computed at

2025-05-22 17:10:24

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: agm036623498).

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 agm036623498
data_agm036623498
_cell_length_a     18.57933
_cell_length_b     18.57933
_cell_length_c     18.57933
_cell_angle_alpha  10.21051
_cell_angle_beta   10.21051
_cell_angle_gamma  10.21051
_cell_volume       174.99125
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.59656 0.59656 0.59656 1.00000
  Zr2 Zr 0.40344 0.40344 0.40344 1.00000
  Sc1 Sc 0.69085 0.69085 0.69085 1.00000
  Sc2 Sc 0.30915 0.30915 0.30915 1.00000
  Sc3 Sc 0.21758 0.21758 0.21758 1.00000
  Sc4 Sc 0.78242 0.78242 0.78242 1.00000
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