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Be5GaNi6

Alexandria ALEX

Alex-ID: agm006137992 · Space group: Cmmm (#65)

Basic Information

Formula
Be5GaNi6
Alex-ID
agm006137992
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
114.88
ų
Cell a
3.7510
Å
Cell b
5.4327
Å
Cell c
5.9355
Å
α angle
90.00
°
β angle
71.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5GaNi6
Be
5.00 · 41.7%
Ga
1.00 · 8.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.4167
eV/atom
Corrected total energy
-61.3644
eV
Raw total energy
-61.3644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

GaNi BeNi

Computed at

2023-09-16 03:18:48.009333

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: agm006137992).

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 agm006137992
data_agm006137992
_cell_length_a     3.75096
_cell_length_b     5.43271
_cell_length_c     5.93555
_cell_angle_alpha  89.99995
_cell_angle_beta   71.76342
_cell_angle_gamma  89.99993
_cell_volume       114.87874
_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
  Be1 Be 0.66550 0.50000 0.66843 1.00000
  Be2 Be 0.33059 1.00000 0.33970 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 0.66941 0.00000 0.66030 1.00000
  Be5 Be 0.33450 0.50000 0.33157 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.82864 0.74186 0.34310 1.00000
  Ni2 Ni 0.82864 0.25814 0.34310 1.00000
  Ni3 Ni 0.50000 0.26647 0.00000 1.00000
  Ni4 Ni 0.50000 0.73353 1.00000 1.00000
  Ni5 Ni 0.17136 0.74186 0.65690 1.00000
  Ni6 Ni 0.17136 0.25814 0.65690 1.00000
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