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CaHoCu17

Alexandria ALEX

Alex-ID: agm024075092 · Space group: R3m (#160)

Basic Information

Formula
CaHoCu17
Alex-ID
agm024075092
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
264.25
ų
Cell a
6.4647
Å
Cell b
6.4647
Å
Cell c
6.4647
Å
α angle
82.79
°
β angle
82.79
°
γ angle
82.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaHoCu17
Ca
1.00 · 5.3%
Ho
1.00 · 5.3%
Cu
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-78.0151
eV
Raw total energy
-78.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0561
eV
DOS at Fermi level
7.9955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC17_9_spg160

Decomposition

HoCu5 CaCu5 Cu

Computed at

2025-02-06 22:52:17

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: agm024075092).

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 agm024075092
data_agm024075092
_cell_length_a     6.46470
_cell_length_b     6.46470
_cell_length_c     6.46470
_cell_angle_alpha  82.78562
_cell_angle_beta   82.78562
_cell_angle_gamma  82.78562
_cell_volume       264.25430
_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
  Ca1 Ca 0.34229 0.34229 0.34229 1.00000
  Ho1 Ho 0.66077 0.66077 0.66077 1.00000
  Cu1 Cu 0.99887 0.29594 0.70432 1.00000
  Cu2 Cu 0.29594 0.70432 0.99887 1.00000
  Cu3 Cu 0.70432 0.99887 0.29594 1.00000
  Cu4 Cu 0.70432 0.29594 0.99887 1.00000
  Cu5 Cu 0.29594 0.99887 0.70432 1.00000
  Cu6 Cu 0.99887 0.70432 0.29594 1.00000
  Cu7 Cu 0.84600 0.34614 0.34614 1.00000
  Cu8 Cu 0.34614 0.34614 0.84600 1.00000
  Cu9 Cu 0.34614 0.84600 0.34614 1.00000
  Cu10 Cu 0.15196 0.65621 0.65621 1.00000
  Cu11 Cu 0.65621 0.65621 0.15196 1.00000
  Cu12 Cu 0.65621 0.15196 0.65621 1.00000
  Cu13 Cu 0.49937 0.99938 0.99938 1.00000
  Cu14 Cu 0.99938 0.99938 0.49937 1.00000
  Cu15 Cu 0.99938 0.49937 0.99938 1.00000
  Cu16 Cu 0.90174 0.90174 0.90174 1.00000
  Cu17 Cu 0.09664 0.09664 0.09664 1.00000
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