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Na3SrB24

Alexandria ALEX

Alex-ID: agm022425178 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na3SrB24
Alex-ID
agm022425178
Elements
3
Sites
28
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
290.64
ų
Cell a
4.1767
Å
Cell b
4.1767
Å
Cell c
16.6607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3SrB24
Na
3.00 · 10.7%
Sr
1.00 · 3.6%
B
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.1334
eV/atom
Corrected total energy
-169.6413
eV
Raw total energy
-169.6413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6609
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C24_2_spg123

Decomposition

Na(SrB8)3 Na3B20 Na

Computed at

2024-08-25 10:53:21.185402

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: agm022425178).

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 agm022425178
data_agm022425178
_cell_length_a     4.17667
_cell_length_b     4.17667
_cell_length_c     16.66074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.64022
_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 0.25150 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.74850 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.05024 1.00000
  B2 B 0.00000 0.00000 0.29968 1.00000
  B3 B 0.00000 0.00000 0.54919 1.00000
  B4 B 0.00000 0.00000 0.79920 1.00000
  B5 B 0.00000 0.29962 0.87434 1.00000
  B6 B 0.00000 0.29962 0.12566 1.00000
  B7 B 0.00000 0.30184 0.37517 1.00000
  B8 B 0.00000 0.30184 0.62483 1.00000
  B9 B 0.29962 0.00000 0.87434 1.00000
  B10 B 0.29962 0.00000 0.12566 1.00000
  B11 B 0.30184 0.00000 0.37517 1.00000
  B12 B 0.30184 0.00000 0.62483 1.00000
  B13 B 0.00000 0.00000 0.94976 1.00000
  B14 B 0.00000 0.00000 0.20080 1.00000
  B15 B 0.00000 0.00000 0.45081 1.00000
  B16 B 0.00000 0.00000 0.70032 1.00000
  B17 B 0.00000 0.70038 0.87434 1.00000
  B18 B 0.00000 0.70038 0.12566 1.00000
  B19 B 0.00000 0.69816 0.37517 1.00000
  B20 B 0.00000 0.69816 0.62483 1.00000
  B21 B 0.70038 0.00000 0.87434 1.00000
  B22 B 0.70038 0.00000 0.12566 1.00000
  B23 B 0.69816 0.00000 0.37517 1.00000
  B24 B 0.69816 0.00000 0.62483 1.00000
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