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Hf7(AlCu)2

Alexandria ALEX

Alex-ID: agm003323656 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf7(AlCu)2
Alex-ID
agm003323656
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.38
ų
Cell a
6.0910
Å
Cell b
6.5478
Å
Cell c
6.0910
Å
α angle
90.01
°
β angle
107.74
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf7(AlCu)2
Hf
7.00 · 63.6%
Al
2.00 · 18.2%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4808
eV/atom
Formation energy
0.2493
eV/atom
Corrected total energy
-82.7429
eV
Raw total energy
-82.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
13.5105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Hf3Al HfAl Hf2Cu

Computed at

2022-01-23 23:36:38.674728

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: agm003323656).

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 agm003323656
data_agm003323656
_cell_length_a     6.09099
_cell_length_b     6.54776
_cell_length_c     6.09099
_cell_angle_alpha  90.01103
_cell_angle_beta   107.73610
_cell_angle_gamma  89.98897
_cell_volume       231.37644
_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 0.99991 0.27398 0.49984 1.00000
  Hf2 Hf 0.49984 0.72602 0.99991 1.00000
  Hf3 Hf 0.00009 0.72602 0.50016 1.00000
  Hf4 Hf 0.50016 0.27398 0.00009 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.50002 0.74134 0.49998 1.00000
  Hf7 Hf 0.49998 0.25866 0.50002 1.00000
  Al1 Al 0.82630 0.50000 0.82630 1.00000
  Al2 Al 0.17370 0.50000 0.17370 1.00000
  Cu1 Cu 0.71527 0.99991 0.28473 1.00000
  Cu2 Cu 0.28473 0.00009 0.71527 1.00000
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