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HoCu3Ir2

Alexandria ALEX

Alex-ID: agm033708593 · Space group: Cmmm (#65)

Basic Information

Formula
HoCu3Ir2
Alex-ID
agm033708593
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
94.67
ų
Cell a
5.0869
Å
Cell b
5.0869
Å
Cell c
4.1150
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCu3Ir2
Ho
1.00 · 16.7%
Cu
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.2471
eV/atom
Corrected total energy
-36.2627
eV
Raw total energy
-36.2627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
5.3006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

Cu HoIr2

Computed at

2024-09-13 13:17:30.526397

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: agm033708593).

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 agm033708593
data_agm033708593
_cell_length_a     5.08685
_cell_length_b     5.08685
_cell_length_c     4.11497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.24503
_cell_volume       94.66598
_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 0.50000 1.00000
  Cu1 Cu 0.66416 0.33584 0.50000 1.00000
  Cu2 Cu 0.33584 0.66416 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
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