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Ho4ZnCu2

Alexandria ALEX

Alex-ID: agm003458784 · Space group: P1 (#1)

Basic Information

Formula
Ho4ZnCu2
Alex-ID
agm003458784
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.53
ų
Cell a
6.6909
Å
Cell b
9.4696
Å
Cell c
8.4601
Å
α angle
136.80
°
β angle
108.99
°
γ angle
88.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ZnCu2
Ho
8.00 · 57.1%
Zn
2.00 · 14.3%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-57.8775
eV
Raw total energy
-57.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
16.5400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1168_spg1

Decomposition

Ho2Zn HoCu

Computed at

2022-02-17 13:00:59.578415

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: agm003458784).

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 agm003458784
data_agm003458784
_cell_length_a     6.69086
_cell_length_b     9.46958
_cell_length_c     8.46005
_cell_angle_alpha  136.79951
_cell_angle_beta   108.99466
_cell_angle_gamma  88.33020
_cell_volume       328.53373
_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 0.04115 0.06839 0.27788 1.00000
  Ho2 Ho 0.30384 0.69649 0.16463 1.00000
  Ho3 Ho 0.97010 0.59148 0.64100 1.00000
  Ho4 Ho 0.73584 0.98809 0.75461 1.00000
  Ho5 Ho 0.49043 0.08741 0.16126 1.00000
  Ho6 Ho 0.23076 0.15240 0.77891 1.00000
  Ho7 Ho 0.53287 0.57150 0.76289 1.00000
  Ho8 Ho 0.82017 0.54878 0.16268 1.00000
  Zn1 Zn 0.29635 0.74623 0.57893 1.00000
  Zn2 Zn 0.15208 0.33407 0.22656 1.00000
  Cu1 Cu 0.51275 0.17097 0.59330 1.00000
  Cu2 Cu 0.74344 0.93915 0.35825 1.00000
  Cu3 Cu 0.53105 0.50779 0.33397 1.00000
  Cu4 Cu 0.88918 0.34723 0.70513 1.00000
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