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NaPm2Be2O6

Alexandria ALEX

Alex-ID: agm004572043 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaPm2Be2O6
Alex-ID
agm004572043
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.18
ų
Cell a
5.2795
Å
Cell b
5.2795
Å
Cell c
6.6690
Å
α angle
66.68
°
β angle
66.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm2Be2O6
Na
1.00 · 9.1%
Pm
2.00 · 18.2%
Be
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3587
eV/atom
Formation energy
-2.7878
eV/atom
Corrected total energy
-78.6881
eV
Raw total energy
-74.4743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
9.1521
Total magnetisation
0.8893
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

NaPmO2 PmO2 BeO

Computed at

2022-06-23 06:53:56.166358

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: agm004572043).

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 agm004572043
data_agm004572043
_cell_length_a     5.27947
_cell_length_b     5.27947
_cell_length_c     6.66903
_cell_angle_alpha  66.68286
_cell_angle_beta   66.68286
_cell_angle_gamma  60.00000
_cell_volume       143.18259
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.79663 0.79663 0.61012 1.00000
  Pm2 Pm 0.20337 0.20337 0.38988 1.00000
  Be1 Be 0.43025 0.43025 0.70925 1.00000
  Be2 Be 0.56975 0.56975 0.29075 1.00000
  O1 O 0.73317 0.73317 0.29999 1.00000
  O2 O 0.23366 0.73317 0.29999 1.00000
  O3 O 0.73317 0.23366 0.29999 1.00000
  O4 O 0.26683 0.76634 0.70001 1.00000
  O5 O 0.76634 0.26683 0.70001 1.00000
  O6 O 0.26683 0.26683 0.70001 1.00000
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