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HfBeCu

Alexandria ALEX

Alex-ID: agm005674325 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
HfBeCu
Alex-ID
agm005674325
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
250.87
ų
Cell a
3.6807
Å
Cell b
6.1833
Å
Cell c
11.0231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBeCu
Hf
6.00 · 33.3%
Be
6.00 · 33.3%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.1616
eV/atom
Corrected total energy
-109.9463
eV
Raw total energy
-109.9463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Hf7Cu10 Hf6Be15Cu8 Hf2Cu

Computed at

2023-06-16 22:28:01.451469

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: agm005674325).

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 agm005674325
data_agm005674325
_cell_length_a     3.68066
_cell_length_b     6.18326
_cell_length_c     11.02306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.86783
_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 0.00000 0.24240 0.96324 1.00000
  Hf2 Hf 0.00000 0.75760 0.03676 1.00000
  Hf3 Hf 0.00000 0.24240 0.53676 1.00000
  Hf4 Hf 0.00000 0.75760 0.46324 1.00000
  Hf5 Hf 0.00000 0.13798 0.25000 1.00000
  Hf6 Hf 0.00000 0.86202 0.75000 1.00000
  Be1 Be 0.50000 0.04826 0.09335 1.00000
  Be2 Be 0.50000 0.95174 0.90665 1.00000
  Be3 Be 0.50000 0.04826 0.40665 1.00000
  Be4 Be 0.50000 0.95174 0.59335 1.00000
  Be5 Be 0.00000 0.56626 0.25000 1.00000
  Be6 Be 0.00000 0.43374 0.75000 1.00000
  Cu1 Cu 0.50000 0.42986 0.12907 1.00000
  Cu2 Cu 0.50000 0.57014 0.87093 1.00000
  Cu3 Cu 0.50000 0.42986 0.37093 1.00000
  Cu4 Cu 0.50000 0.57014 0.62907 1.00000
  Cu5 Cu 0.50000 0.78863 0.25000 1.00000
  Cu6 Cu 0.50000 0.21137 0.75000 1.00000
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