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Ho2Zn3Cu

Alexandria ALEX

Alex-ID: agm018029348 · Space group: Cm (#8)

Basic Information

Formula
Ho2Zn3Cu
Alex-ID
agm018029348
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
115.76
ų
Cell a
5.5288
Å
Cell b
5.5288
Å
Cell c
7.0232
Å
α angle
51.52
°
β angle
128.48
°
γ angle
132.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zn3Cu
Ho
2.00 · 33.3%
Zn
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.3352
eV/atom
Corrected total energy
-19.1627
eV
Raw total energy
-19.1627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_763_spg166

Decomposition

HoZnCu HoZn2

Computed at

2025-04-15 05:26:48

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: agm018029348).

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 agm018029348
data_agm018029348
_cell_length_a     5.52876
_cell_length_b     5.52876
_cell_length_c     7.02324
_cell_angle_alpha  51.51804
_cell_angle_beta   128.48196
_cell_angle_gamma  132.71405
_cell_volume       115.75876
_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 0.45924 0.54076 0.70848 1.00000
  Ho2 Ho 0.53867 0.46133 0.29053 1.00000
  Zn1 Zn 0.16079 0.83921 0.70904 1.00000
  Zn2 Zn 0.16773 0.83227 0.11742 1.00000
  Zn3 Zn 0.83267 0.16733 0.88725 1.00000
  Cu1 Cu 0.83313 0.16687 0.28727 1.00000
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