Navigation

HEAS Data Platform · Materials Science Database

Ho(GaCu2)4

Alexandria ALEX

Alex-ID: agm003671996 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho(GaCu2)4
Alex-ID
agm003671996
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.37
ų
Cell a
5.0432
Å
Cell b
6.5662
Å
Cell c
6.5662
Å
α angle
81.52
°
β angle
67.42
°
γ angle
67.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(GaCu2)4
Ho
1.00 · 7.7%
Ga
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.1336
eV/atom
Corrected total energy
-51.7119
eV
Raw total energy
-51.7119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ho2Ga5Cu3 Ho(GaCu)6 Cu

Computed at

2022-04-20 21:28:40.218755

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: agm003671996).

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 agm003671996
data_agm003671996
_cell_length_a     5.04321
_cell_length_b     6.56622
_cell_length_c     6.56622
_cell_angle_alpha  81.51927
_cell_angle_beta   67.41665
_cell_angle_gamma  67.41665
_cell_volume       185.37164
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 0.35352 0.64648 1.00000
  Cu2 Cu 0.00000 0.64648 0.35352 1.00000
  Cu3 Cu 0.35352 0.64648 0.64648 1.00000
  Cu4 Cu 0.64648 0.35352 0.35352 1.00000
  Cu5 Cu 0.50000 0.78303 0.21697 1.00000
  Cu6 Cu 0.50000 0.21697 0.78303 1.00000
  Cu7 Cu 0.28303 0.21697 0.21697 1.00000
  Cu8 Cu 0.71697 0.78303 0.78303 1.00000
Get direct link