Navigation

HEAS Data Platform · Materials Science Database

NaSr(B3O5)3

Alexandria ALEX

Alex-ID: agm009042865 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
NaSr(B3O5)3
Alex-ID
agm009042865
Elements
4
Sites
52
Space group
R3c (#161)
Crystal system
trigonal
Volume
627.70
ų
Cell a
8.7384
Å
Cell b
8.7384
Å
Cell c
8.7384
Å
α angle
77.80
°
β angle
77.80
°
γ angle
77.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr(B3O5)3
Na
2.00 · 3.8%
Sr
2.00 · 3.8%
B
18.00 · 34.6%
O
30.00 · 57.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9242
eV/atom
Corrected total energy
-427.0143
eV
Raw total energy
-405.9455
eV

Electronic Structure

Indirect band gap
5.5037
eV
Direct band gap
5.5037
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC9D15_0_spg167

Decomposition

NaSr(B3O5)3

Computed at

2024-09-25 16:18:15.751592

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: agm009042865).

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 agm009042865
data_agm009042865
_cell_length_a     8.73845
_cell_length_b     8.73845
_cell_length_c     8.73845
_cell_angle_alpha  77.80088
_cell_angle_beta   77.80088
_cell_angle_gamma  77.80088
_cell_volume       627.70220
_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 0.18886 0.18886 0.18886 1.00000
  Na2 Na 0.68886 0.68886 0.68886 1.00000
  Sr1 Sr 0.95729 0.95729 0.95729 1.00000
  Sr2 Sr 0.45729 0.45729 0.45729 1.00000
  B1 B 0.59309 0.74956 0.09159 1.00000
  B2 B 0.74956 0.09159 0.59309 1.00000
  B3 B 0.09159 0.59309 0.74956 1.00000
  B4 B 0.59159 0.24956 0.09309 1.00000
  B5 B 0.09309 0.59159 0.24956 1.00000
  B6 B 0.24956 0.09309 0.59159 1.00000
  B7 B 0.30627 0.75489 0.19772 1.00000
  B8 B 0.75489 0.19772 0.30627 1.00000
  B9 B 0.19772 0.30627 0.75489 1.00000
  B10 B 0.69772 0.25489 0.80627 1.00000
  B11 B 0.80627 0.69772 0.25489 1.00000
  B12 B 0.25489 0.80627 0.69772 1.00000
  B13 B 0.41004 0.76850 0.91309 1.00000
  B14 B 0.76850 0.91309 0.41004 1.00000
  B15 B 0.91309 0.41004 0.76850 1.00000
  B16 B 0.41309 0.26850 0.91004 1.00000
  B17 B 0.91004 0.41309 0.26850 1.00000
  B18 B 0.26850 0.91004 0.41309 1.00000
  O1 O 0.24324 0.89968 0.26720 1.00000
  O2 O 0.89968 0.26720 0.24324 1.00000
  O3 O 0.26720 0.24324 0.89968 1.00000
  O4 O 0.76720 0.39968 0.74324 1.00000
  O5 O 0.74324 0.76720 0.39968 1.00000
  O6 O 0.39968 0.74324 0.76720 1.00000
  O7 O 0.47685 0.70477 0.21589 1.00000
  O8 O 0.70477 0.21589 0.47685 1.00000
  O9 O 0.21589 0.47685 0.70477 1.00000
  O10 O 0.71589 0.20477 0.97685 1.00000
  O11 O 0.97685 0.71589 0.20477 1.00000
  O12 O 0.20477 0.97685 0.71589 1.00000
  O13 O 0.23449 0.61188 0.27853 1.00000
  O14 O 0.61188 0.27853 0.23449 1.00000
  O15 O 0.27853 0.23449 0.61188 1.00000
  O16 O 0.77853 0.11188 0.73449 1.00000
  O17 O 0.73449 0.77853 0.11188 1.00000
  O18 O 0.11188 0.73449 0.77853 1.00000
  O19 O 0.28258 0.79336 0.03122 1.00000
  O20 O 0.79336 0.03122 0.28258 1.00000
  O21 O 0.03122 0.28258 0.79336 1.00000
  O22 O 0.53122 0.29336 0.78258 1.00000
  O23 O 0.78258 0.53122 0.29336 1.00000
  O24 O 0.29336 0.78258 0.53122 1.00000
  O25 O 0.56482 0.76665 0.93691 1.00000
  O26 O 0.76665 0.93691 0.56482 1.00000
  O27 O 0.93691 0.56482 0.76665 1.00000
  O28 O 0.43691 0.26665 0.06482 1.00000
  O29 O 0.06482 0.43691 0.26665 1.00000
  O30 O 0.26665 0.06482 0.43691 1.00000
Get direct link