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Ho5Zr

Alexandria ALEX

Alex-ID: agm015199666 · Space group: C2/m (#12)

Basic Information

Formula
Ho5Zr
Alex-ID
agm015199666
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.92
ų
Cell a
10.8357
Å
Cell b
10.8357
Å
Cell c
11.0753
Å
α angle
59.75
°
β angle
120.25
°
γ angle
161.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Zr
Ho
10.00 · 83.3%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-62.3873
eV
Raw total energy
-62.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
21.4283
Total magnetisation
1.7043
μB

Additional Information

Prototype ID

AB5_1817_spg12

Decomposition

Zr Ho

Computed at

2025-04-14 16:04:14

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: agm015199666).

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 agm015199666
data_agm015199666
_cell_length_a     10.83568
_cell_length_b     10.83568
_cell_length_c     11.07527
_cell_angle_alpha  59.74533
_cell_angle_beta   120.25467
_cell_angle_gamma  161.32994
_cell_volume       357.91634
_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 0.10406 0.89594 0.22141 1.00000
  Ho2 Ho 0.89594 0.10406 0.77859 1.00000
  Ho3 Ho 0.55534 0.44466 0.42863 1.00000
  Ho4 Ho 0.44466 0.55534 0.57137 1.00000
  Ho5 Ho 0.78381 0.21619 0.90836 1.00000
  Ho6 Ho 0.21619 0.78381 0.09164 1.00000
  Ho7 Ho 0.89168 0.10832 0.25615 1.00000
  Ho8 Ho 0.10832 0.89168 0.74385 1.00000
  Ho9 Ho 0.77924 0.22076 0.40384 1.00000
  Ho10 Ho 0.22076 0.77924 0.59616 1.00000
  Zr1 Zr 0.44727 0.55273 0.06665 1.00000
  Zr2 Zr 0.55273 0.44727 0.93335 1.00000
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