Ga2(Ni7B2)3

Alexandria ALEX

Alex-ID: agm003238528 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Ga2(Ni7B2)3

Alex-ID

agm003238528

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

287.95

Å³

Cell a

7.4122

Cell b

7.4122

Cell c

7.4122

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga2(Ni7B2)3

2.00 · 6.9%

21.00 · 72.4%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3020

eV/atom

Corrected total energy

-176.3417

Raw total energy

-176.3417

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0604

DOS at Fermi level

17.9885

Total magnetisation

-0.0144

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Ga2(Ni7B2)3

Computed at

2021-12-14 23:19:26.239347

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: agm003238528).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003238528
data_agm003238528
_cell_length_a     7.41215
_cell_length_b     7.41215
_cell_length_c     7.41215
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       287.95072
_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
  Ga1 Ga 0.75000 0.75000 0.75000 1.00000
  Ga2 Ga 0.25000 0.25000 0.25000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.61750 0.61750 0.14751 1.00000
  Ni3 Ni 0.61750 0.14751 0.61750 1.00000
  Ni4 Ni 0.14751 0.61750 0.61750 1.00000
  Ni5 Ni 0.61750 0.61750 0.61750 1.00000
  Ni6 Ni 0.38250 0.38250 0.85249 1.00000
  Ni7 Ni 0.38250 0.85249 0.38250 1.00000
  Ni8 Ni 0.85249 0.38250 0.38250 1.00000
  Ni9 Ni 0.38250 0.38250 0.38250 1.00000
  Ni10 Ni 0.00000 0.00000 0.33715 1.00000
  Ni11 Ni 0.66285 0.00000 0.33715 1.00000
  Ni12 Ni 0.00000 0.66285 0.33715 1.00000
  Ni13 Ni 0.66285 0.33715 0.00000 1.00000
  Ni14 Ni 0.00000 0.33715 0.00000 1.00000
  Ni15 Ni 0.00000 0.33715 0.66285 1.00000
  Ni16 Ni 0.33715 0.66285 0.00000 1.00000
  Ni17 Ni 0.33715 0.00000 0.66285 1.00000
  Ni18 Ni 0.33715 0.00000 0.00000 1.00000
  Ni19 Ni 0.00000 0.00000 0.66285 1.00000
  Ni20 Ni 0.00000 0.66285 0.00000 1.00000
  Ni21 Ni 0.66285 0.00000 0.00000 1.00000
  B1 B 0.72668 0.72668 0.27332 1.00000
  B2 B 0.27332 0.72668 0.27332 1.00000
  B3 B 0.72668 0.27332 0.27332 1.00000
  B4 B 0.27332 0.27332 0.72668 1.00000
  B5 B 0.72668 0.27332 0.72668 1.00000
  B6 B 0.27332 0.72668 0.72668 1.00000

Get direct link