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SrB12O7

Alexandria ALEX

Alex-ID: agm005252856 · Space group: R3 (#146)

Basic Information

Formula
SrB12O7
Alex-ID
agm005252856
Elements
3
Sites
20
Space group
R3 (#146)
Crystal system
trigonal
Volume
274.93
ų
Cell a
6.8120
Å
Cell b
6.8120
Å
Cell c
6.8120
Å
α angle
71.25
°
β angle
71.25
°
γ angle
71.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrB12O7
Sr
1.00 · 5.0%
B
12.00 · 60.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.6717
eV/atom
Formation energy
-1.2082
eV/atom
Corrected total energy
-140.6907
eV
Raw total energy
-135.7746
eV

Electronic Structure

Indirect band gap
1.4015
eV
Direct band gap
1.4543
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_170_spg146

Decomposition

B6O Sr(BO2)2 Sr4B14O25

Computed at

2023-05-08 00:35:30.290512

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: agm005252856).

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 agm005252856
data_agm005252856
_cell_length_a     6.81196
_cell_length_b     6.81196
_cell_length_c     6.81196
_cell_angle_alpha  71.25327
_cell_angle_beta   71.25327
_cell_angle_gamma  71.25327
_cell_volume       274.93327
_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
  Sr1 Sr 0.99067 0.99067 0.99067 1.00000
  B1 B 0.63341 0.54136 0.79872 1.00000
  B2 B 0.79872 0.63341 0.54136 1.00000
  B3 B 0.54136 0.79872 0.63341 1.00000
  B4 B 0.19930 0.57386 0.42706 1.00000
  B5 B 0.42706 0.19930 0.57386 1.00000
  B6 B 0.57386 0.42706 0.19930 1.00000
  B7 B 0.78985 0.33671 0.57464 1.00000
  B8 B 0.57464 0.78985 0.33671 1.00000
  B9 B 0.33671 0.57464 0.78985 1.00000
  B10 B 0.44687 0.60670 0.35336 1.00000
  B11 B 0.35336 0.44687 0.60670 1.00000
  B12 B 0.60670 0.35336 0.44687 1.00000
  O1 O 0.18448 0.64978 0.93769 1.00000
  O2 O 0.93769 0.18448 0.64978 1.00000
  O3 O 0.64978 0.93769 0.18448 1.00000
  O4 O 0.65218 0.40083 0.00038 1.00000
  O5 O 0.00038 0.65218 0.40083 1.00000
  O6 O 0.40083 0.00038 0.65218 1.00000
  O7 O 0.73215 0.73215 0.73215 1.00000
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