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Ho3Cu3Ge4

Alexandria ALEX

Alex-ID: agm008440552 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ho3Cu3Ge4
Alex-ID
agm008440552
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
383.60
ų
Cell a
7.9281
Å
Cell b
7.9281
Å
Cell c
7.9281
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Cu3Ge4
Ho
6.00 · 30.0%
Cu
6.00 · 30.0%
Ge
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.4757
eV/atom
Corrected total energy
-98.8829
eV
Raw total energy
-98.8829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_25_spg24

Decomposition

Ho3Ge4 Ho3(CuGe)4

Computed at

2024-04-06 21:58:44

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: agm008440552).

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 agm008440552
data_agm008440552
_cell_length_a     7.92807
_cell_length_b     7.92807
_cell_length_c     7.92807
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       383.60112
_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 0.87500 0.12500 0.75000 1.00000
  Ho2 Ho 0.62500 0.37500 0.25000 1.00000
  Ho3 Ho 0.25000 0.62500 0.37500 1.00000
  Ho4 Ho 0.75000 0.87500 0.12500 1.00000
  Ho5 Ho 0.12500 0.75000 0.87500 1.00000
  Ho6 Ho 0.37500 0.25000 0.62500 1.00000
  Cu1 Cu 0.37500 0.62500 0.75000 1.00000
  Cu2 Cu 0.12500 0.87500 0.25000 1.00000
  Cu3 Cu 0.25000 0.12500 0.87500 1.00000
  Cu4 Cu 0.75000 0.37500 0.62500 1.00000
  Cu5 Cu 0.62500 0.75000 0.37500 1.00000
  Cu6 Cu 0.87500 0.25000 0.12500 1.00000
  Ge1 Ge 0.35531 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.35531 1.00000
  Ge3 Ge 0.14469 0.14469 0.14469 1.00000
  Ge4 Ge 0.85531 0.50000 0.00000 1.00000
  Ge5 Ge 0.00000 0.35531 0.50000 1.00000
  Ge6 Ge 0.50000 0.00000 0.85531 1.00000
  Ge7 Ge 0.00000 0.85531 0.50000 1.00000
  Ge8 Ge 0.64469 0.64469 0.64469 1.00000
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