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Ho(CuAu2)4

Alexandria ALEX

Alex-ID: agm097447153 · Space group: Pm (#6)

Basic Information

Formula
Ho(CuAu2)4
Alex-ID
agm097447153
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
243.26
ų
Cell a
3.9196
Å
Cell b
8.0369
Å
Cell c
8.5693
Å
α angle
64.31
°
β angle
90.00
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(CuAu2)4
Ho
1.00 · 7.7%
Cu
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.0933
eV/atom
Corrected total energy
-48.6496
eV
Raw total energy
-48.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

Cu2Au5 HoAu4 Cu

Computed at

2025-06-13 21:01:33

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: agm097447153).

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 agm097447153
data_agm097447153
_cell_length_a     3.91956
_cell_length_b     8.03692
_cell_length_c     8.56926
_cell_angle_alpha  64.30878
_cell_angle_beta   89.99944
_cell_angle_gamma  89.94101
_cell_volume       243.25655
_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 0.50030 0.89870 0.12349 1.00000
  Cu1 Cu 0.99968 0.20281 0.86326 1.00000
  Cu2 Cu 0.99947 0.37016 0.52822 1.00000
  Cu3 Cu 0.99844 0.50518 0.90316 1.00000
  Cu4 Cu 0.00048 0.04624 0.51135 1.00000
  Au1 Au 0.50006 0.11801 0.70176 1.00000
  Au2 Au 0.99961 0.56992 0.19480 1.00000
  Au3 Au 0.50114 0.80043 0.65033 1.00000
  Au4 Au 0.99992 0.15913 0.17312 1.00000
  Au5 Au 0.00087 0.84671 0.87494 1.00000
  Au6 Au 0.49998 0.29049 0.33650 1.00000
  Au7 Au 0.49891 0.45000 0.71129 1.00000
  Au8 Au 0.00113 0.74219 0.42778 1.00000
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