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HoAl2Cu3

Alexandria ALEX

Alex-ID: agm040143790 · Space group: Cmmm (#65)

Basic Information

Formula
HoAl2Cu3
Alex-ID
agm040143790
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
95.23
ų
Cell a
5.0879
Å
Cell b
5.0879
Å
Cell c
4.1519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl2Cu3
Ho
1.00 · 16.7%
Al
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-26.7695
eV
Raw total energy
-26.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
3.8009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

HoAl2Cu3

Computed at

2024-09-13 13:56:05.753634

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: agm040143790).

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 agm040143790
data_agm040143790
_cell_length_a     5.08789
_cell_length_b     5.08789
_cell_length_c     4.15187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.61916
_cell_volume       95.23079
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.66327 0.33673 0.00000 1.00000
  Cu2 Cu 0.33673 0.66327 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
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