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BeNiO

Alexandria ALEX

Alex-ID: agm003045863 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
BeNiO
Alex-ID
agm003045863
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
66.45
ų
Cell a
6.0584
Å
Cell b
2.6473
Å
Cell c
6.0586
Å
α angle
102.64
°
β angle
44.73
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNiO
Be
2.00 · 33.3%
O
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.9243
eV/atom
Formation energy
-1.1500
eV/atom
Corrected total energy
-35.8365
eV
Raw total energy
-30.1039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
0.6822
Total magnetisation
2.0878
μB

Additional Information

Prototype ID

ABC_1494_spg187

Decomposition

Ni BeO

Computed at

2015-04-09 11:43:12

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: agm003045863).

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 agm003045863
data_agm003045863
_cell_length_a     6.05845
_cell_length_b     2.64733
_cell_length_c     6.05862
_cell_angle_alpha  102.63572
_cell_angle_beta   44.73125
_cell_angle_gamma  102.63650
_cell_volume       66.44734
_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 0.25072 0.96531 0.37780 1.00000
  Be2 Be 0.75019 0.46477 0.87728 1.00000
  O1 O 0.91781 0.96497 0.71001 1.00000
  O2 O 0.41802 0.46515 0.21021 1.00000
  Ni1 Ni 0.16918 0.21514 0.95895 1.00000
  Ni2 Ni 0.66920 0.71514 0.45893 1.00000
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