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Ho2Zn3Cu

Alexandria ALEX

Alex-ID: agm016295641 · Space group: Fmmm (#69)

Basic Information

Formula
Ho2Zn3Cu
Alex-ID
agm016295641
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
236.17
ų
Cell a
8.7741
Å
Cell b
8.3878
Å
Cell c
5.6362
Å
α angle
74.58
°
β angle
67.16
°
γ angle
38.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zn3Cu
Ho
4.00 · 33.3%
Zn
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.3274
eV/atom
Corrected total energy
-38.2322
eV
Raw total energy
-38.2322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.0745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

HoZnCu HoZn2

Computed at

2025-04-15 05:24:32

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: agm016295641).

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 agm016295641
data_agm016295641
_cell_length_a     8.77410
_cell_length_b     8.38782
_cell_length_c     5.63620
_cell_angle_alpha  74.58192
_cell_angle_beta   67.15676
_cell_angle_gamma  38.26133
_cell_volume       236.16603
_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 0.75000 0.75000 0.75000 1.00000
  Ho2 Ho 0.75464 0.24536 0.24536 1.00000
  Ho3 Ho 0.25000 0.25000 0.25000 1.00000
  Ho4 Ho 0.24536 0.75464 0.75464 1.00000
  Zn1 Zn 0.33211 0.83603 0.16397 1.00000
  Zn2 Zn 0.16397 0.66789 0.33211 1.00000
  Zn3 Zn 0.66789 0.16397 0.83603 1.00000
  Zn4 Zn 0.83603 0.33211 0.66789 1.00000
  Zn5 Zn 0.66765 0.66765 0.33235 1.00000
  Zn6 Zn 0.33235 0.33235 0.66765 1.00000
  Cu1 Cu 0.16727 0.16727 0.83273 1.00000
  Cu2 Cu 0.83273 0.83273 0.16727 1.00000
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