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HoGa5Cu7

Alexandria ALEX

Alex-ID: agm003679567 · Space group: Imm2 (#44)

Basic Information

Formula
HoGa5Cu7
Alex-ID
agm003679567
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
190.62
ų
Cell a
5.1745
Å
Cell b
6.5989
Å
Cell c
6.5989
Å
α angle
82.50
°
β angle
66.92
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGa5Cu7
Ho
1.00 · 7.7%
Ga
5.00 · 38.5%
Cu
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-0.1249
eV/atom
Corrected total energy
-50.4690
eV
Raw total energy
-50.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Ho2Ga5Cu3 Ho(GaCu)6 Cu

Computed at

2022-04-10 06:36:58.523025

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: agm003679567).

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 agm003679567
data_agm003679567
_cell_length_a     5.17452
_cell_length_b     6.59889
_cell_length_c     6.59889
_cell_angle_alpha  82.49575
_cell_angle_beta   66.91634
_cell_angle_gamma  66.91634
_cell_volume       190.61729
_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 0.99934 0.00066 0.00066 1.00000
  Ga1 Ga 0.49921 0.00906 0.48825 1.00000
  Ga2 Ga 0.00348 0.00906 0.48825 1.00000
  Ga3 Ga 0.49921 0.48825 0.00906 1.00000
  Ga4 Ga 0.00348 0.48825 0.00906 1.00000
  Ga5 Ga 0.71597 0.78403 0.78403 1.00000
  Cu1 Cu 0.64507 0.35493 0.35493 1.00000
  Cu2 Cu 0.34731 0.65269 0.65269 1.00000
  Cu3 Cu 0.99757 0.35566 0.64920 1.00000
  Cu4 Cu 0.99757 0.64920 0.35566 1.00000
  Cu5 Cu 0.28682 0.21318 0.21318 1.00000
  Cu6 Cu 0.50248 0.77945 0.21558 1.00000
  Cu7 Cu 0.50248 0.21558 0.77945 1.00000
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