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Hf6Co2Ir

Alexandria ALEX

Alex-ID: agm005703802 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf6Co2Ir
Alex-ID
agm005703802
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
333.56
ų
Cell a
7.5778
Å
Cell b
7.5778
Å
Cell c
7.5776
Å
α angle
105.19
°
β angle
112.01
°
γ angle
111.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Co2Ir
Hf
12.00 · 66.7%
Co
4.00 · 22.2%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.4417
eV/atom
Corrected total energy
-173.6082
eV
Raw total energy
-173.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
16.0944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Hf2Co Hf4CoIr

Computed at

2023-07-06 20:50:51.526869

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: agm005703802).

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 agm005703802
data_agm005703802
_cell_length_a     7.57778
_cell_length_b     7.57780
_cell_length_c     7.57759
_cell_angle_alpha  105.19286
_cell_angle_beta   112.00710
_cell_angle_gamma  111.29861
_cell_volume       333.55520
_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 0.52087 0.81521 0.70566 1.00000
  Hf2 Hf 0.47913 0.18479 0.29434 1.00000
  Hf3 Hf 0.10956 0.81522 0.29434 1.00000
  Hf4 Hf 0.89044 0.18478 0.70566 1.00000
  Hf5 Hf 0.80635 0.04221 0.23587 1.00000
  Hf6 Hf 0.19365 0.95779 0.76413 1.00000
  Hf7 Hf 0.19365 0.42952 0.23587 1.00000
  Hf8 Hf 0.80635 0.57048 0.76413 1.00000
  Hf9 Hf 0.69987 0.33041 0.03028 1.00000
  Hf10 Hf 0.30013 0.66959 0.96972 1.00000
  Hf11 Hf 0.30013 0.33041 0.63054 1.00000
  Hf12 Hf 0.69987 0.66959 0.36946 1.00000
  Co1 Co 0.49999 0.13380 0.63379 1.00000
  Co2 Co 0.50001 0.86620 0.36621 1.00000
  Co3 Co 0.65527 0.65527 0.00000 1.00000
  Co4 Co 0.34473 0.34473 1.00000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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