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Be2SiNi3

Alexandria ALEX

Alex-ID: agm005707844 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Be2SiNi3
Alex-ID
agm005707844
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.76
ų
Cell a
3.8537
Å
Cell b
6.1003
Å
Cell c
5.2348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2SiNi3
Be
4.00 · 33.3%
Si
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.4795
eV/atom
Corrected total energy
-66.2085
eV
Raw total energy
-66.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
5.1305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Be2SiNi3

Computed at

2023-08-07 05:37:01.969810

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: agm005707844).

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 agm005707844
data_agm005707844
_cell_length_a     3.85374
_cell_length_b     6.10028
_cell_length_c     5.23480
_cell_angle_alpha  89.99970
_cell_angle_beta   89.99907
_cell_angle_gamma  71.58693
_cell_volume       116.76397
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.33202 0.33596 0.50000 1.00000
  Be4 Be 0.66798 0.66404 0.50000 1.00000
  Si1 Si 0.33797 0.32406 1.00000 1.00000
  Si2 Si 0.66203 0.67594 0.00000 1.00000
  Ni1 Ni 0.83458 0.33085 0.74667 1.00000
  Ni2 Ni 0.50000 0.00000 0.25696 1.00000
  Ni3 Ni 0.16542 0.66915 0.25333 1.00000
  Ni4 Ni 0.83457 0.33085 0.25333 1.00000
  Ni5 Ni 0.16543 0.66915 0.74667 1.00000
  Ni6 Ni 0.50000 1.00000 0.74304 1.00000
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