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Hf2CuIr

Alexandria ALEX

Alex-ID: agm031069440 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Hf2CuIr
Alex-ID
agm031069440
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
142.22
ų
Cell a
5.2337
Å
Cell b
4.2632
Å
Cell c
6.5910
Å
α angle
90.00
°
β angle
104.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2CuIr
Hf
4.00 · 50.0%
Cu
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6068
eV/atom
Corrected total energy
-70.7100
eV
Raw total energy
-70.7100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.9977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Hf2CuIr

Computed at

2025-06-30 23:29:34

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: agm031069440).

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 agm031069440
data_agm031069440
_cell_length_a     5.23368
_cell_length_b     4.26319
_cell_length_c     6.59099
_cell_angle_alpha  90.00000
_cell_angle_beta   104.74175
_cell_angle_gamma  90.00000
_cell_volume       142.21856
_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
  Hf1 Hf 0.22240 0.75000 0.44496 1.00000
  Hf2 Hf 0.21183 0.75000 0.93626 1.00000
  Hf3 Hf 0.78817 0.25000 0.06374 1.00000
  Hf4 Hf 0.77760 0.25000 0.55504 1.00000
  Cu1 Cu 0.66962 0.75000 0.79208 1.00000
  Cu2 Cu 0.33038 0.25000 0.20792 1.00000
  Ir1 Ir 0.67605 0.75000 0.28288 1.00000
  Ir2 Ir 0.32395 0.25000 0.71712 1.00000
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