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HoGa7Cu3

Alexandria ALEX

Alex-ID: agm023028083 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
HoGa7Cu3
Alex-ID
agm023028083
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
364.62
ų
Cell a
8.1537
Å
Cell b
8.1537
Å
Cell c
8.1537
Å
α angle
57.88
°
β angle
57.88
°
γ angle
57.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGa7Cu3
Ho
2.00 · 9.1%
Ga
14.00 · 63.6%
Cu
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.2478
eV/atom
Corrected total energy
-81.9781
eV
Raw total energy
-81.9781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

HoGa3 Ga2Cu Ho(GaCu)6

Computed at

2025-03-02 09:25:35

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: agm023028083).

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 agm023028083
data_agm023028083
_cell_length_a     8.15368
_cell_length_b     8.15368
_cell_length_c     8.15368
_cell_angle_alpha  57.87642
_cell_angle_beta   57.87642
_cell_angle_gamma  57.87642
_cell_volume       364.62215
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64792 0.42102 0.83737 1.00000
  Ga2 Ga 0.42102 0.83737 0.64792 1.00000
  Ga3 Ga 0.83737 0.64792 0.42102 1.00000
  Ga4 Ga 0.66263 0.07898 0.85208 1.00000
  Ga5 Ga 0.07898 0.85208 0.66263 1.00000
  Ga6 Ga 0.85208 0.66263 0.07898 1.00000
  Ga7 Ga 0.35208 0.57898 0.16263 1.00000
  Ga8 Ga 0.57898 0.16263 0.35208 1.00000
  Ga9 Ga 0.25000 0.25000 0.25000 1.00000
  Ga10 Ga 0.75000 0.75000 0.75000 1.00000
  Ga11 Ga 0.14792 0.33737 0.92102 1.00000
  Ga12 Ga 0.92102 0.14792 0.33737 1.00000
  Ga13 Ga 0.33737 0.92102 0.14792 1.00000
  Ga14 Ga 0.16263 0.35208 0.57898 1.00000
  Cu1 Cu 0.07074 0.75000 0.42926 1.00000
  Cu2 Cu 0.75000 0.42926 0.07074 1.00000
  Cu3 Cu 0.42926 0.07074 0.75000 1.00000
  Cu4 Cu 0.92926 0.25000 0.57074 1.00000
  Cu5 Cu 0.25000 0.57074 0.92926 1.00000
  Cu6 Cu 0.57074 0.92926 0.25000 1.00000
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