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Ho3Zn3Cu8

Alexandria ALEX

Alex-ID: agm008380949 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Zn3Cu8
Alex-ID
agm008380949
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.94
ų
Cell a
7.8354
Å
Cell b
7.8354
Å
Cell c
8.7621
Å
α angle
57.15
°
β angle
57.15
°
γ angle
30.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zn3Cu8
Ho
3.00 · 21.4%
Zn
3.00 · 21.4%
Cu
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.2180
eV/atom
Corrected total energy
-53.9019
eV
Raw total energy
-53.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_79_spg2

Decomposition

HoZn2Cu3 HoZnCu4 HoCu2

Computed at

2024-05-03 19:19:56.097700

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: agm008380949).

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 agm008380949
data_agm008380949
_cell_length_a     7.83536
_cell_length_b     7.83536
_cell_length_c     8.76206
_cell_angle_alpha  57.15065
_cell_angle_beta   57.15065
_cell_angle_gamma  30.83637
_cell_volume       227.94335
_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 0.69297 0.69297 0.31883 1.00000
  Ho2 Ho 0.30703 0.30703 0.68117 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.32526 0.32526 0.02625 1.00000
  Zn3 Zn 0.67474 0.67474 0.97375 1.00000
  Cu1 Cu 0.87519 0.87519 0.40031 1.00000
  Cu2 Cu 0.12481 0.12481 0.59969 1.00000
  Cu3 Cu 0.12262 0.12262 0.16326 1.00000
  Cu4 Cu 0.87738 0.87738 0.83674 1.00000
  Cu5 Cu 0.50003 0.50003 0.70846 1.00000
  Cu6 Cu 0.49997 0.49997 0.29154 1.00000
  Cu7 Cu 0.67036 0.67036 0.69234 1.00000
  Cu8 Cu 0.32964 0.32964 0.30766 1.00000
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