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Hf8Cu6O

Alexandria ALEX

Alex-ID: agm073013755 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hf8Cu6O
Alex-ID
agm073013755
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.81
ų
Cell a
5.4381
Å
Cell b
6.3179
Å
Cell c
7.9123
Å
α angle
111.15
°
β angle
85.52
°
γ angle
96.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf8Cu6O
Hf
8.00 · 53.3%
Cu
6.00 · 40.0%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.4524
eV/atom
Corrected total energy
-116.3313
eV
Raw total energy
-115.6290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
11.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_118_spg148

Decomposition

Hf7Cu10 Hf2Cu HfO2

Computed at

2024-10-07 01:37:00.130370

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: agm073013755).

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 agm073013755
data_agm073013755
_cell_length_a     5.43810
_cell_length_b     6.31788
_cell_length_c     7.91231
_cell_angle_alpha  111.14697
_cell_angle_beta   85.51892
_cell_angle_gamma  96.24090
_cell_volume       251.81416
_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 0.21360 0.93472 0.73139 1.00000
  Hf2 Hf 0.78640 0.06528 0.26861 1.00000
  Hf3 Hf 0.83239 0.28820 0.96886 1.00000
  Hf4 Hf 0.31252 0.25677 0.17538 1.00000
  Hf5 Hf 0.08919 0.39184 0.62109 1.00000
  Hf6 Hf 0.16761 0.71180 0.03114 1.00000
  Hf7 Hf 0.68748 0.74323 0.82462 1.00000
  Hf8 Hf 0.91081 0.60816 0.37891 1.00000
  Cu1 Cu 0.29272 0.97626 0.38027 1.00000
  Cu2 Cu 0.40711 0.35602 0.85735 1.00000
  Cu3 Cu 0.42633 0.65005 0.45263 1.00000
  Cu4 Cu 0.70728 0.02374 0.61973 1.00000
  Cu5 Cu 0.59289 0.64398 0.14265 1.00000
  Cu6 Cu 0.57367 0.34995 0.54737 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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