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HfBe2Ni

Alexandria ALEX

Alex-ID: agm005778681 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HfBe2Ni
Alex-ID
agm005778681
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.18
ų
Cell a
4.7471
Å
Cell b
4.7471
Å
Cell c
7.8797
Å
α angle
72.47
°
β angle
72.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfBe2Ni
Hf
3.00 · 25.0%
Be
6.00 · 50.0%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.3219
eV/atom
Corrected total energy
-73.4316
eV
Raw total energy
-73.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
6.8942
Total magnetisation
0.8086
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

Hf6Be15Ni8 HfBe5 HfNi

Computed at

2023-07-14 15:14:26.657302

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: agm005778681).

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 agm005778681
data_agm005778681
_cell_length_a     4.74713
_cell_length_b     4.74713
_cell_length_c     7.87971
_cell_angle_alpha  72.46884
_cell_angle_beta   72.46884
_cell_angle_gamma  60.00000
_cell_volume       144.17871
_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 0.85601 0.85601 0.43198 1.00000
  Hf2 Hf 0.14399 0.14399 0.56802 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.42412 0.42412 0.24256 1.00000
  Be2 Be 0.90921 0.42412 0.24256 1.00000
  Be3 Be 0.42412 0.90921 0.24256 1.00000
  Be4 Be 0.57588 0.57588 0.75744 1.00000
  Be5 Be 0.57588 0.09079 0.75744 1.00000
  Be6 Be 0.09079 0.57588 0.75744 1.00000
  Ni1 Ni 0.66848 0.66848 0.99455 1.00000
  Ni2 Ni 0.33152 0.33152 0.00545 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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