Navigation

HEAS Data Platform · Materials Science Database

Y10Ho4Zr

Alexandria ALEX

Alex-ID: agm005996403 · Space group: I4/mmm (#139)

Basic Information

Formula
Y10Ho4Zr
Alex-ID
agm005996403
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
485.85
ų
Cell a
7.6871
Å
Cell b
8.8304
Å
Cell c
8.8304
Å
α angle
79.08
°
β angle
64.20
°
γ angle
64.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10Ho4Zr
Y
10.00 · 66.7%
Ho
4.00 · 26.7%
Zr
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2494
eV/atom
Formation energy
0.2448
eV/atom
Corrected total energy
-87.8212
eV
Raw total energy
-87.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.8861
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

Y5Ho YHo8 Zr

Computed at

2023-08-08 21:13:41.790372

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: agm005996403).

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 agm005996403
data_agm005996403
_cell_length_a     7.68708
_cell_length_b     8.83045
_cell_length_c     8.83045
_cell_angle_alpha  79.07923
_cell_angle_beta   64.19815
_cell_angle_gamma  64.19815
_cell_volume       485.85406
_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 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.71458 0.20874 0.79121 1.00000
  Y3 Y 0.07669 0.20879 0.20874 1.00000
  Y4 Y 0.49422 0.79121 0.79126 1.00000
  Y5 Y 0.71452 0.79126 0.20879 1.00000
  Y6 Y 0.28542 0.79126 0.20879 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.28548 0.20874 0.79121 1.00000
  Y9 Y 0.50578 0.20879 0.20874 1.00000
  Y10 Y 0.92331 0.79121 0.79126 1.00000
  Ho1 Ho 0.22955 0.99980 0.54111 1.00000
  Ho2 Ho 0.77065 0.45889 0.99980 1.00000
  Ho3 Ho 0.22935 0.54111 0.00020 1.00000
  Ho4 Ho 0.77045 0.00020 0.45889 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Get direct link