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HfBeBi

Alexandria ALEX

Alex-ID: agm005669879 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
HfBeBi
Alex-ID
agm005669879
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
130.61
ų
Cell a
3.4742
Å
Cell b
3.8049
Å
Cell c
10.0621
Å
α angle
100.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBeBi
Hf
2.00 · 33.3%
Be
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2524
eV/atom
Corrected total energy
-36.6358
eV
Raw total energy
-36.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

HfBeBi

Computed at

2023-06-16 22:02:19.190655

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: agm005669879).

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 agm005669879
data_agm005669879
_cell_length_a     3.47420
_cell_length_b     3.80485
_cell_length_c     10.06205
_cell_angle_alpha  100.89847
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.60923
_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 0.75000 0.93486 0.86973 1.00000
  Hf2 Hf 0.25000 0.06514 0.13027 1.00000
  Be1 Be 0.75000 0.52955 0.05910 1.00000
  Be2 Be 0.25000 0.47045 0.94090 1.00000
  Bi1 Bi 0.75000 0.66351 0.32701 1.00000
  Bi2 Bi 0.25000 0.33649 0.67299 1.00000
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