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Be2Ga5Ni12

Alexandria ALEX

Alex-ID: agm003370476 · Space group: C2/m (#12)

Basic Information

Formula
Be2Ga5Ni12
Alex-ID
agm003370476
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.33
ų
Cell a
6.9510
Å
Cell b
6.3528
Å
Cell c
6.0019
Å
α angle
93.30
°
β angle
90.00
°
γ angle
123.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Ga5Ni12
Be
2.00 · 10.5%
Ga
5.00 · 26.3%
Ni
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.2251
eV/atom
Corrected total energy
-96.2827
eV
Raw total energy
-96.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

GaNi2 BeNi

Computed at

2022-02-06 15:07:23.150531

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: agm003370476).

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 agm003370476
data_agm003370476
_cell_length_a     6.95096
_cell_length_b     6.35277
_cell_length_c     6.00190
_cell_angle_alpha  93.29997
_cell_angle_beta   90.00000
_cell_angle_gamma  123.16697
_cell_volume       221.32706
_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 0.73507 0.00000 0.00000 1.00000
  Be2 Be 0.26493 1.00000 1.00000 1.00000
  Ga1 Ga 0.24852 0.49704 0.59080 1.00000
  Ga2 Ga 0.31082 0.62163 0.05106 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.68918 0.37837 0.94894 1.00000
  Ga5 Ga 0.75148 0.50296 0.40920 1.00000
  Ni1 Ni 0.90860 0.81721 0.11752 1.00000
  Ni2 Ni 0.02902 0.70098 0.75536 1.00000
  Ni3 Ni 0.67196 0.70098 0.75536 1.00000
  Ni4 Ni 0.18894 0.78135 0.37779 1.00000
  Ni5 Ni 0.59241 0.78135 0.37779 1.00000
  Ni6 Ni 0.45537 0.91074 0.76250 1.00000
  Ni7 Ni 0.54463 0.08926 0.23750 1.00000
  Ni8 Ni 0.81106 0.21865 0.62221 1.00000
  Ni9 Ni 0.40759 0.21865 0.62221 1.00000
  Ni10 Ni 0.97098 0.29902 0.24464 1.00000
  Ni11 Ni 0.32804 0.29902 0.24464 1.00000
  Ni12 Ni 0.09140 0.18279 0.88248 1.00000
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