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Ho7Cu3

Alexandria ALEX

Alex-ID: agm005535658 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Ho7Cu3
Alex-ID
agm005535658
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
509.72
ų
Cell a
6.1520
Å
Cell b
9.7812
Å
Cell c
9.7812
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7Cu3
Ho
14.00 · 70.0%
Cu
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-90.9781
eV
Raw total energy
-90.9781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.8916
Total magnetisation
1.9347
μB

Additional Information

Prototype ID

A3B7_3_spg186

Decomposition

HoCu Ho

Computed at

2023-05-28 02:52:50.544717

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: agm005535658).

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 agm005535658
data_agm005535658
_cell_length_a     6.15205
_cell_length_b     9.78121
_cell_length_c     9.78120
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.72372
_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 0.12207 0.66667 0.33333 1.00000
  Ho2 Ho 0.62207 0.33333 0.66667 1.00000
  Ho3 Ho 0.93263 0.87219 0.74439 1.00000
  Ho4 Ho 0.93263 0.87219 0.12781 1.00000
  Ho5 Ho 0.93263 0.25561 0.12781 1.00000
  Ho6 Ho 0.43263 0.12781 0.25561 1.00000
  Ho7 Ho 0.43263 0.12781 0.87219 1.00000
  Ho8 Ho 0.43263 0.74439 0.87219 1.00000
  Ho9 Ho 0.13072 0.46164 0.92327 1.00000
  Ho10 Ho 0.13072 0.46164 0.53836 1.00000
  Ho11 Ho 0.13072 0.07673 0.53836 1.00000
  Ho12 Ho 0.63072 0.53836 0.07673 1.00000
  Ho13 Ho 0.63072 0.53836 0.46164 1.00000
  Ho14 Ho 0.63072 0.92327 0.46164 1.00000
  Cu1 Cu 0.86529 0.19005 0.38011 1.00000
  Cu2 Cu 0.86529 0.19005 0.80994 1.00000
  Cu3 Cu 0.86529 0.61989 0.80994 1.00000
  Cu4 Cu 0.36529 0.80995 0.61989 1.00000
  Cu5 Cu 0.36529 0.80995 0.19006 1.00000
  Cu6 Cu 0.36529 0.38011 0.19006 1.00000
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