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Ho2Al3Cu

Alexandria ALEX

Alex-ID: agm018190063 · Space group: Cm (#8)

Basic Information

Formula
Ho2Al3Cu
Alex-ID
agm018190063
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.10
ų
Cell a
5.6299
Å
Cell b
5.6299
Å
Cell c
7.1004
Å
α angle
51.81
°
β angle
128.19
°
γ angle
133.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Al3Cu
Ho
2.00 · 33.3%
Al
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.4468
eV/atom
Corrected total energy
-27.2347
eV
Raw total energy
-27.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
2.9159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

HoAlCu HoAl2

Computed at

2025-04-13 15:00:42

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: agm018190063).

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 agm018190063
data_agm018190063
_cell_length_a     5.62986
_cell_length_b     5.62986
_cell_length_c     7.10045
_cell_angle_alpha  51.80824
_cell_angle_beta   128.19176
_cell_angle_gamma  133.28323
_cell_volume       121.10316
_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 0.53466 0.46534 0.28230 1.00000
  Ho2 Ho 0.45934 0.54066 0.70567 1.00000
  Al1 Al 0.84880 0.15120 0.31123 1.00000
  Al2 Al 0.82686 0.17314 0.87543 1.00000
  Al3 Al 0.16273 0.83727 0.10474 1.00000
  Cu1 Cu 0.16807 0.83193 0.72063 1.00000
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