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Hf2(BeCu)5

Alexandria ALEX

Alex-ID: agm005657538 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Hf2(BeCu)5
Alex-ID
agm005657538
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
143.96
ų
Cell a
3.8134
Å
Cell b
4.5933
Å
Cell c
8.2187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(BeCu)5
Hf
2.00 · 16.7%
Be
5.00 · 41.7%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.1609
eV/atom
Corrected total energy
-61.2684
eV
Raw total energy
-61.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

Hf6Be15Cu8 Cu

Computed at

2023-06-18 20:39:10.310876

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: agm005657538).

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 agm005657538
data_agm005657538
_cell_length_a     3.81342
_cell_length_b     4.59334
_cell_length_c     8.21868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.96088
_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 0.50000 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.74867 0.25388 1.00000
  Be3 Be 0.50000 0.25133 0.74612 1.00000
  Be4 Be 0.50000 0.25133 0.25388 1.00000
  Be5 Be 0.50000 0.74867 0.74612 1.00000
  Cu1 Cu 0.00000 0.50000 0.33318 1.00000
  Cu2 Cu 0.00000 0.00000 0.81985 1.00000
  Cu3 Cu 0.00000 0.00000 0.18015 1.00000
  Cu4 Cu 0.00000 0.50000 0.66682 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
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