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NaSrZr(BO3)2

Alexandria ALEX

Alex-ID: agm010896852 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaSrZr(BO3)2
Alex-ID
agm010896852
Elements
5
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.07
ų
Cell a
12.0480
Å
Cell b
12.0480
Å
Cell c
12.0480
Å
α angle
25.01
°
β angle
25.01
°
γ angle
25.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrZr(BO3)2
Na
2.00 · 9.1%
Sr
2.00 · 9.1%
Zr
2.00 · 9.1%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-2.9477
eV/atom
Corrected total energy
-174.1709
eV
Raw total energy
-165.7434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.2795
Total magnetisation
1.0483
μB

Additional Information

Prototype ID

ABCD2E6_22_spg148

Decomposition

Na3Sr(BO2)5 Sr2B2O5 Sr2Zr7O16 Na2ZrO3 ZrB2

Computed at

2024-05-02 02:33:26.846065

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: agm010896852).

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 agm010896852
data_agm010896852
_cell_length_a     12.04797
_cell_length_b     12.04797
_cell_length_c     12.04797
_cell_angle_alpha  25.01335
_cell_angle_beta   25.01335
_cell_angle_gamma  25.01335
_cell_volume       275.06891
_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 0.39339 0.39339 0.39339 1.00000
  Na2 Na 0.60661 0.60661 0.60661 1.00000
  Sr1 Sr 0.10247 0.10247 0.10247 1.00000
  Sr2 Sr 0.89753 0.89753 0.89753 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  B1 B 0.70619 0.70619 0.70619 1.00000
  B2 B 0.29381 0.29381 0.29381 1.00000
  B3 B 0.79098 0.79098 0.79098 1.00000
  B4 B 0.20902 0.20902 0.20902 1.00000
  O1 O 0.85908 0.40047 0.85908 1.00000
  O2 O 0.40047 0.85908 0.85908 1.00000
  O3 O 0.85908 0.85908 0.40047 1.00000
  O4 O 0.14092 0.59953 0.14092 1.00000
  O5 O 0.59953 0.14092 0.14092 1.00000
  O6 O 0.14092 0.14092 0.59953 1.00000
  O7 O 0.63592 0.09645 0.63592 1.00000
  O8 O 0.09645 0.63592 0.63592 1.00000
  O9 O 0.63592 0.63592 0.09645 1.00000
  O10 O 0.36408 0.90355 0.36408 1.00000
  O11 O 0.90355 0.36408 0.36408 1.00000
  O12 O 0.36408 0.36408 0.90355 1.00000
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