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BeNbNi

Alexandria ALEX

Alex-ID: agm003601736 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BeNbNi
Alex-ID
agm003601736
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
75.63
ų
Cell a
3.5364
Å
Cell b
3.7219
Å
Cell c
6.0118
Å
α angle
90.00
°
β angle
107.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbNi
Be
2.00 · 33.3%
Nb
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.1527
eV/atom
Corrected total energy
-40.0758
eV
Raw total energy
-40.0758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1943_spg63

Decomposition

Be15(Nb3Ni4)2 Nb2Ni BeNi

Computed at

2022-03-06 06:17:26.849255

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: agm003601736).

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 agm003601736
data_agm003601736
_cell_length_a     3.53642
_cell_length_b     3.72194
_cell_length_c     6.01177
_cell_angle_alpha  90.00000
_cell_angle_beta   107.10504
_cell_angle_gamma  90.00000
_cell_volume       75.62881
_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 0.61476 0.25000 0.22951 1.00000
  Be2 Be 0.38524 0.75000 0.77049 1.00000
  Nb1 Nb 0.91476 0.25000 0.82953 1.00000
  Nb2 Nb 0.08524 0.75000 0.17047 1.00000
  Ni1 Ni 0.25023 0.25000 0.50047 1.00000
  Ni2 Ni 0.74977 0.75000 0.49953 1.00000
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