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Ho2CuIr2

Alexandria ALEX

Alex-ID: agm003400575 · Space group: Immm (#71)

Basic Information

Formula
Ho2CuIr2
Alex-ID
agm003400575
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
98.01
ų
Cell a
4.2014
Å
Cell b
5.7055
Å
Cell c
5.4100
Å
α angle
121.82
°
β angle
112.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2CuIr2
Ho
2.00 · 40.0%
Cu
1.00 · 20.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6905
eV/atom
Corrected total energy
-34.4914
eV
Raw total energy
-34.4914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Ho2CuIr2

Computed at

2022-02-10 07:04:35.621815

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: agm003400575).

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 agm003400575
data_agm003400575
_cell_length_a     4.20139
_cell_length_b     5.70551
_cell_length_c     5.41003
_cell_angle_alpha  121.82378
_cell_angle_beta   112.84852
_cell_angle_gamma  90.00000
_cell_volume       98.01011
_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 0.79421 0.29421 0.58842 1.00000
  Ho2 Ho 0.20579 0.70579 0.41158 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.72805 0.00000 1.00000
  Ir2 Ir 0.50000 0.27195 1.00000 1.00000
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