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HfBe4Ni

Alexandria ALEX

Alex-ID: agm005913541 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
HfBe4Ni
Alex-ID
agm005913541
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
75.68
ų
Cell a
4.1533
Å
Cell b
4.1513
Å
Cell c
6.5563
Å
α angle
69.35
°
β angle
110.75
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBe4Ni
Hf
1.00 · 16.7%
Be
4.00 · 66.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4902
eV/atom
Formation energy
0.1416
eV/atom
Corrected total energy
-29.7923
eV
Raw total energy
-29.7923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1135
eV
DOS at Fermi level
1.7665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2720_spg65

Decomposition

Hf6Be15Ni8 Hf2Be16Ni HfBe5

Computed at

2023-08-04 23:54:22.312685

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: agm005913541).

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 agm005913541
data_agm005913541
_cell_length_a     4.15332
_cell_length_b     4.15133
_cell_length_c     6.55625
_cell_angle_alpha  69.34634
_cell_angle_beta   110.75383
_cell_angle_gamma  63.99368
_cell_volume       75.67552
_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 0.50000 0.00000 0.00000 1.00000
  Be1 Be 0.27908 0.22067 0.28085 1.00000
  Be2 Be 0.72092 0.77933 0.71915 1.00000
  Be3 Be 0.00000 0.00000 0.50000 1.00000
  Be4 Be 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
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