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Ho4ErCu5

Alexandria ALEX

Alex-ID: agm058445472 · Space group: R-3m (#166)

Basic Information

Formula
Ho4ErCu5
Alex-ID
agm058445472
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.86
ų
Cell a
10.3508
Å
Cell b
10.3508
Å
Cell c
10.3508
Å
α angle
27.23
°
β angle
27.23
°
γ angle
27.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4ErCu5
Ho
4.00 · 40.0%
Er
1.00 · 10.0%
Cu
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.2394
eV/atom
Corrected total energy
-46.0708
eV
Raw total energy
-46.0708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_169_spg166

Decomposition

HoErCu2 HoCu

Computed at

2025-02-25 03:31:07

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: agm058445472).

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 agm058445472
data_agm058445472
_cell_length_a     10.35081
_cell_length_b     10.35081
_cell_length_c     10.35081
_cell_angle_alpha  27.23048
_cell_angle_beta   27.23048
_cell_angle_gamma  27.23048
_cell_volume       204.86218
_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 0.20006 0.20006 0.20006 1.00000
  Ho2 Ho 0.39981 0.39981 0.39981 1.00000
  Ho3 Ho 0.60019 0.60019 0.60019 1.00000
  Ho4 Ho 0.79994 0.79994 0.79994 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.90009 0.90009 0.90009 1.00000
  Cu2 Cu 0.09991 0.09991 0.09991 1.00000
  Cu3 Cu 0.30025 0.30025 0.30025 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Cu5 Cu 0.69975 0.69975 0.69975 1.00000
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