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NaPuBeO4

Alexandria ALEX

Alex-ID: agm005059643 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaPuBeO4
Alex-ID
agm005059643
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.17
ų
Cell a
5.2967
Å
Cell b
5.2967
Å
Cell c
6.6836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPuBeO4
Na
2.00 · 14.3%
Pu
2.00 · 14.3%
Be
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
-2.6907
eV/atom
Corrected total energy
-116.0896
eV
Raw total energy
-110.4713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.0906
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

Na2PuO4 PuO2 BeO

Computed at

2022-07-15 08:31:27.020459

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: agm005059643).

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 agm005059643
data_agm005059643
_cell_length_a     5.29670
_cell_length_b     5.29670
_cell_length_c     6.68360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.83484
_cell_volume       170.16819
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.80955 0.19045 0.25000 1.00000
  Pu2 Pu 0.19045 0.80955 0.75000 1.00000
  Be1 Be 0.11094 0.88906 0.25000 1.00000
  Be2 Be 0.88906 0.11094 0.75000 1.00000
  O1 O 0.22243 0.22126 0.75000 1.00000
  O2 O 0.77874 0.77757 0.75000 1.00000
  O3 O 0.78151 0.21849 0.95384 1.00000
  O4 O 0.78151 0.21849 0.54616 1.00000
  O5 O 0.21849 0.78151 0.04616 1.00000
  O6 O 0.21849 0.78151 0.45384 1.00000
  O7 O 0.77757 0.77874 0.25000 1.00000
  O8 O 0.22126 0.22243 0.25000 1.00000
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