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NaSm2Be2O6

Alexandria ALEX

Alex-ID: agm004572039 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaSm2Be2O6
Alex-ID
agm004572039
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.62
ų
Cell a
5.2681
Å
Cell b
5.2681
Å
Cell c
6.6679
Å
α angle
66.73
°
β angle
66.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm2Be2O6
Na
1.00 · 9.1%
Sm
2.00 · 18.2%
Be
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3728
eV/atom
Formation energy
-2.7841
eV/atom
Corrected total energy
-78.5928
eV
Raw total energy
-74.3791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.0566
Total magnetisation
0.8705
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

NaSmO2 SmO2 BeO

Computed at

2022-06-23 06:54:00.435467

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: agm004572039).

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 agm004572039
data_agm004572039
_cell_length_a     5.26815
_cell_length_b     5.26815
_cell_length_c     6.66787
_cell_angle_alpha  66.73155
_cell_angle_beta   66.73155
_cell_angle_gamma  60.00000
_cell_volume       142.61850
_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
  Sm1 Sm 0.79776 0.79776 0.60672 1.00000
  Sm2 Sm 0.20224 0.20224 0.39328 1.00000
  Be1 Be 0.43039 0.43039 0.70883 1.00000
  Be2 Be 0.56961 0.56961 0.29117 1.00000
  O1 O 0.73315 0.73315 0.30079 1.00000
  O2 O 0.23290 0.73315 0.30079 1.00000
  O3 O 0.73315 0.23290 0.30079 1.00000
  O4 O 0.26685 0.76710 0.69921 1.00000
  O5 O 0.76710 0.26685 0.69921 1.00000
  O6 O 0.26685 0.26685 0.69921 1.00000
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