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Be2Ni2PbO6

Alexandria ALEX

Alex-ID: agm004579124 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Be2Ni2PbO6
Alex-ID
agm004579124
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
117.42
ų
Cell a
5.1207
Å
Cell b
5.1207
Å
Cell c
5.1708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Ni2PbO6
Be
2.00 · 18.2%
Ni
2.00 · 18.2%
Pb
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2538
eV/atom
Formation energy
-1.5751
eV/atom
Corrected total energy
-69.8034
eV
Raw total energy
-61.2616
eV

Electronic Structure

Indirect band gap
1.1261
eV
Direct band gap
1.2966
eV
DOS at Fermi level
-0.0067
Total magnetisation
3.9538
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

Ni2PbO4 BeO

Computed at

2022-06-23 06:56:45.110595

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: agm004579124).

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 agm004579124
data_agm004579124
_cell_length_a     5.12072
_cell_length_b     5.12072
_cell_length_c     5.17080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.42198
_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 0.33333 0.66667 0.84306 1.00000
  Be2 Be 0.66667 0.33333 0.15694 1.00000
  Ni1 Ni 0.33333 0.66667 0.40757 1.00000
  Ni2 Ni 0.66667 0.33333 0.59243 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.34052 0.37618 0.76076 1.00000
  O2 O 0.03566 0.65948 0.76076 1.00000
  O3 O 0.62382 0.96434 0.76076 1.00000
  O4 O 0.65948 0.62382 0.23924 1.00000
  O5 O 0.96434 0.34052 0.23924 1.00000
  O6 O 0.37618 0.03566 0.23924 1.00000
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