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YHo2ScZn4

Alexandria ALEX

Alex-ID: agm026437982 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YHo2ScZn4
Alex-ID
agm026437982
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.72
ų
Cell a
8.6051
Å
Cell b
8.6051
Å
Cell c
8.6051
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2ScZn4
Y
1.00 · 12.5%
Ho
2.00 · 25.0%
Sc
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-29.7593
eV
Raw total energy
-29.7593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.6197
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

HoZn YHoZn2 ScZn

Computed at

2025-03-07 12:13:00

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: agm026437982).

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 agm026437982
data_agm026437982
_cell_length_a     8.60511
_cell_length_b     8.60511
_cell_length_c     8.60511
_cell_angle_alpha  33.58924
_cell_angle_beta   33.58924
_cell_angle_gamma  33.58924
_cell_volume       173.72180
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.25256 0.25256 0.25256 1.00000
  Ho2 Ho 0.74744 0.74744 0.74744 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.62636 0.62636 0.62636 1.00000
  Zn2 Zn 0.12237 0.12237 0.12237 1.00000
  Zn3 Zn 0.87763 0.87763 0.87763 1.00000
  Zn4 Zn 0.37364 0.37364 0.37364 1.00000
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