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Na2PaBe2O6

Alexandria ALEX

Alex-ID: agm004572046 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Na2PaBe2O6
Alex-ID
agm004572046
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
153.51
ų
Cell a
5.4123
Å
Cell b
5.4123
Å
Cell c
6.0514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaBe2O6
Na
2.00 · 18.2%
Pa
1.00 · 9.1%
Be
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-2.7946
eV/atom
Corrected total energy
-80.0788
eV
Raw total energy
-75.8650
eV

Electronic Structure

Indirect band gap
0.0624
eV
Direct band gap
0.0658
eV
DOS at Fermi level
6.8389
Total magnetisation
1.0335
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

Na3PaO4 NaO4 NaPaO3 BeO

Computed at

2022-06-23 06:55:29.210512

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: agm004572046).

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 agm004572046
data_agm004572046
_cell_length_a     5.41230
_cell_length_b     5.41230
_cell_length_c     6.05137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.51418
_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
  Na1 Na 0.33333 0.66667 0.35724 1.00000
  Na2 Na 0.66667 0.33333 0.64276 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.33333 0.66667 0.81592 1.00000
  Be2 Be 0.66667 0.33333 0.18408 1.00000
  O1 O 0.28504 0.36196 0.79482 1.00000
  O2 O 0.07693 0.71496 0.79482 1.00000
  O3 O 0.63804 0.92307 0.79482 1.00000
  O4 O 0.71496 0.63804 0.20518 1.00000
  O5 O 0.92307 0.28504 0.20518 1.00000
  O6 O 0.36196 0.07693 0.20518 1.00000
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