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Ho(ZnCu)2

Alexandria ALEX

Alex-ID: agm005882452 · Space group: Pmmn (#59)

Basic Information

Formula
Ho(ZnCu)2
Alex-ID
agm005882452
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
169.18
ų
Cell a
3.6923
Å
Cell b
4.0509
Å
Cell c
11.3112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(ZnCu)2
Ho
2.00 · 20.0%
Zn
4.00 · 40.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.2083
eV/atom
Corrected total energy
-32.9923
eV
Raw total energy
-32.9923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.9270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

HoZn2Cu3 HoZn2

Computed at

2023-08-03 16:33:32.234750

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: agm005882452).

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 agm005882452
data_agm005882452
_cell_length_a     3.69227
_cell_length_b     4.05095
_cell_length_c     11.31116
_cell_angle_alpha  89.99686
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.18308
_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 0.25000 0.74999 0.25120 1.00000
  Ho2 Ho 0.75000 0.25001 0.74880 1.00000
  Zn1 Zn 0.25000 0.74997 0.86302 1.00000
  Zn2 Zn 0.75000 0.25003 0.13698 1.00000
  Zn3 Zn 0.25000 0.25003 0.50944 1.00000
  Zn4 Zn 0.75000 0.74997 0.49056 1.00000
  Cu1 Cu 0.25000 0.75003 0.64587 1.00000
  Cu2 Cu 0.75000 0.24997 0.35413 1.00000
  Cu3 Cu 0.25000 0.24994 0.98933 1.00000
  Cu4 Cu 0.75000 0.75006 0.01067 1.00000
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