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Ho3Al7Cu4

Alexandria ALEX

Alex-ID: agm005698871 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Al7Cu4
Alex-ID
agm005698871
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.91
ų
Cell a
4.1700
Å
Cell b
8.0117
Å
Cell c
8.1814
Å
α angle
71.59
°
β angle
75.24
°
γ angle
74.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al7Cu4
Ho
3.00 · 21.4%
Al
7.00 · 50.0%
Cu
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.4296
eV/atom
Corrected total energy
-62.6079
eV
Raw total energy
-62.6079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
4.7449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ho3Al7Cu2 Ho2(AlCu)5 HoAl2

Computed at

2023-06-29 15:55:19.234513

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: agm005698871).

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 agm005698871
data_agm005698871
_cell_length_a     4.16997
_cell_length_b     8.01165
_cell_length_c     8.18141
_cell_angle_alpha  71.58788
_cell_angle_beta   75.23566
_cell_angle_gamma  74.91546
_cell_volume       245.91299
_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 0.30945 0.18750 0.19359 1.00000
  Ho2 Ho 0.69055 0.81250 0.80641 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.32423 0.82570 0.52584 1.00000
  Al2 Al 0.49500 0.21834 0.79166 1.00000
  Al3 Al 0.84353 0.39182 0.92111 1.00000
  Al4 Al 0.67577 0.17430 0.47416 1.00000
  Al5 Al 0.15647 0.60818 0.07889 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50500 0.78166 0.20834 1.00000
  Cu1 Cu 0.65863 0.45782 0.22493 1.00000
  Cu2 Cu 0.34137 0.54218 0.77507 1.00000
  Cu3 Cu 0.87684 0.90296 0.34336 1.00000
  Cu4 Cu 0.12316 0.09704 0.65664 1.00000
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