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Sr4Al3CoSiBO14

Alexandria ALEX

Alex-ID: agm010371785 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4Al3CoSiBO14
Alex-ID
agm010371785
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
324.73
ų
Cell a
5.2548
Å
Cell b
7.8580
Å
Cell c
7.8643
Å
α angle
89.94
°
β angle
89.78
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Al3CoSiBO14
Sr
4.00 · 16.7%
Al
3.00 · 12.5%
Co
1.00 · 4.2%
Si
1.00 · 4.2%
B
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-3.1186
eV/atom
Corrected total energy
-181.4805
eV
Raw total energy
-169.7744
eV

Electronic Structure

Indirect band gap
0.9739
eV
Direct band gap
0.9973
eV
DOS at Fermi level
-0.0564
Total magnetisation
5.0938
μB

Additional Information

Prototype ID

ABCD3E4F14_0_spg1

Decomposition

SrO10 Co3O4 Sr3(BO3)2 SrAl2O4 Sr2Al2SiO7 Sr2B2O5

Computed at

2024-04-21 09:21:58.398515

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: agm010371785).

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 agm010371785
data_agm010371785
_cell_length_a     5.25480
_cell_length_b     7.85800
_cell_length_c     7.86426
_cell_angle_alpha  89.93872
_cell_angle_beta   89.77633
_cell_angle_gamma  90.16559
_cell_volume       324.72862
_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 0.49919 0.66584 0.84826 1.00000
  Sr2 Sr 0.49273 0.83772 0.32337 1.00000
  Sr3 Sr 0.51305 0.34239 0.17162 1.00000
  Sr4 Sr 0.48306 0.16554 0.65080 1.00000
  Al1 Al 0.99912 0.50710 0.48792 1.00000
  Al2 Al 0.99823 0.98433 0.00486 1.00000
  Al3 Al 0.96368 0.14124 0.35672 1.00000
  Co1 Co 0.04157 0.36131 0.86281 1.00000
  Si1 Si 0.95375 0.85717 0.64141 1.00000
  B1 B 0.04260 0.64447 0.14480 1.00000
  O1 O 0.15737 0.50803 0.01967 1.00000
  O2 O 0.83273 0.99427 0.50646 1.00000
  O3 O 0.81824 0.67379 0.58722 1.00000
  O4 O 0.17516 0.80735 0.08202 1.00000
  O5 O 0.81125 0.33292 0.42340 1.00000
  O6 O 0.18965 0.15636 0.91832 1.00000
  O7 O 0.19556 0.43172 0.66178 1.00000
  O8 O 0.81018 0.07654 0.16576 1.00000
  O9 O 0.16808 0.59474 0.31180 1.00000
  O10 O 0.81818 0.91106 0.82532 1.00000
  O11 O 0.26090 0.85622 0.64379 1.00000
  O12 O 0.77275 0.64668 0.14240 1.00000
  O13 O 0.29223 0.13973 0.35895 1.00000
  O14 O 0.71073 0.36345 0.86056 1.00000
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