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Ho5(ZnCu6)2

Alexandria ALEX

Alex-ID: agm005684635 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(ZnCu6)2
Alex-ID
agm005684635
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.64
ų
Cell a
6.4922
Å
Cell b
6.7461
Å
Cell c
8.0451
Å
α angle
65.21
°
β angle
87.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(ZnCu6)2
Ho
5.00 · 26.3%
Zn
2.00 · 10.5%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-77.7767
eV
Raw total energy
-77.7767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

HoZn2Cu3 HoZnCu4 HoCu2

Computed at

2023-06-23 05:27:55.823349

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: agm005684635).

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 agm005684635
data_agm005684635
_cell_length_a     6.49215
_cell_length_b     6.74611
_cell_length_c     8.04506
_cell_angle_alpha  65.21148
_cell_angle_beta   87.98688
_cell_angle_gamma  90.00000
_cell_volume       319.64358
_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 0.56060 0.75654 0.48692 1.00000
  Ho2 Ho 0.04432 0.69655 0.60689 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Ho4 Ho 0.95568 0.30345 0.39311 1.00000
  Ho5 Ho 0.43940 0.24346 0.51308 1.00000
  Zn1 Zn 0.00000 0.71201 0.00000 1.00000
  Zn2 Zn 1.00000 0.28799 1.00000 1.00000
  Cu1 Cu 0.09420 0.10879 0.78243 1.00000
  Cu2 Cu 0.75673 0.32545 0.72403 1.00000
  Cu3 Cu 0.75673 0.95052 0.72403 1.00000
  Cu4 Cu 0.34962 0.40974 0.79915 1.00000
  Cu5 Cu 0.34962 0.79111 0.79915 1.00000
  Cu6 Cu 0.67374 0.55289 0.89421 1.00000
  Cu7 Cu 0.32626 0.44711 0.10579 1.00000
  Cu8 Cu 0.65038 0.59026 0.20085 1.00000
  Cu9 Cu 0.65038 0.20889 0.20085 1.00000
  Cu10 Cu 0.24327 0.67455 0.27597 1.00000
  Cu11 Cu 0.24327 0.04948 0.27597 1.00000
  Cu12 Cu 0.90580 0.89121 0.21757 1.00000
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