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PaBe2NiO6

Alexandria ALEX

Alex-ID: agm004973239 · Space group: R-3 (#148)

Basic Information

Formula
PaBe2NiO6
Alex-ID
agm004973239
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
106.13
ų
Cell a
4.9176
Å
Cell b
4.9176
Å
Cell c
5.8087
Å
α angle
64.96
°
β angle
64.96
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaBe2NiO6
Pa
1.00 · 10.0%
Be
2.00 · 20.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-2.6590
eV/atom
Corrected total energy
-79.0747
eV
Raw total energy
-72.6969
eV

Electronic Structure

Indirect band gap
1.2261
eV
Direct band gap
1.3561
eV
DOS at Fermi level
-0.0018
Total magnetisation
2.9602
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Pa2NiO6 NiO8 BeO NiO

Computed at

2022-07-21 11:05:21.819666

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: agm004973239).

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 agm004973239
data_agm004973239
_cell_length_a     4.91757
_cell_length_b     4.91757
_cell_length_c     5.80875
_cell_angle_alpha  64.95754
_cell_angle_beta   64.95754
_cell_angle_gamma  60.00000
_cell_volume       106.12914
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.76660 0.76660 0.70020 1.00000
  Be2 Be 0.23340 0.23340 0.29980 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.07861 0.44665 0.73240 1.00000
  O2 O 0.74233 0.07861 0.73240 1.00000
  O3 O 0.55335 0.25767 0.26760 1.00000
  O4 O 0.92139 0.55335 0.26760 1.00000
  O5 O 0.25767 0.92139 0.26760 1.00000
  O6 O 0.44665 0.74233 0.73240 1.00000
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