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Sr4Ga3FeSiBO14

Alexandria ALEX

Alex-ID: agm010376091 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4Ga3FeSiBO14
Alex-ID
agm010376091
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.65
ų
Cell a
5.3563
Å
Cell b
8.0037
Å
Cell c
8.0166
Å
α angle
89.92
°
β angle
89.72
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ga3FeSiBO14
Sr
4.00 · 16.7%
Ga
3.00 · 12.5%
Fe
1.00 · 4.2%
Si
1.00 · 4.2%
B
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-2.7948
eV/atom
Corrected total energy
-172.8987
eV
Raw total energy
-160.3337
eV

Electronic Structure

Indirect band gap
0.0885
eV
Direct band gap
0.0885
eV
DOS at Fermi level
3.9272
Total magnetisation
5.8395
μB

Additional Information

Prototype ID

ABCD3E4F14_0_spg1

Decomposition

SrO10 Sr3(BO3)2 Sr2Ga2SiO7 SrGaBO4 Sr(GaO2)2 Fe2O3

Computed at

2024-03-10 04:19:58.230717

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: agm010376091).

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 agm010376091
data_agm010376091
_cell_length_a     5.35627
_cell_length_b     8.00368
_cell_length_c     8.01658
_cell_angle_alpha  89.92434
_cell_angle_beta   89.72343
_cell_angle_gamma  90.57326
_cell_volume       343.64826
_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 0.52628 0.82208 0.65746 1.00000
  Sr2 Sr 0.50285 0.33349 0.84782 1.00000
  Sr3 Sr 0.49268 0.15525 0.32258 1.00000
  Sr4 Sr 0.53047 0.65488 0.17912 1.00000
  Ga1 Ga 0.00663 0.48643 0.50946 1.00000
  Ga2 Ga 0.98841 0.00626 0.97754 1.00000
  Ga3 Ga 0.03545 0.35953 0.14233 1.00000
  Fe1 Fe 0.97785 0.86724 0.36360 1.00000
  Si1 Si 0.05646 0.64229 0.85830 1.00000
  B1 B 0.90878 0.13890 0.64147 1.00000
  O1 O 0.82638 0.02460 0.50947 1.00000
  O2 O 0.18287 0.52863 0.00726 1.00000
  O3 O 0.19989 0.57183 0.68666 1.00000
  O4 O 0.78714 0.08051 0.80198 1.00000
  O5 O 0.20875 0.41127 0.33917 1.00000
  O6 O 0.81050 0.91843 0.15812 1.00000
  O7 O 0.81229 0.66287 0.43580 1.00000
  O8 O 0.20250 0.17054 0.06046 1.00000
  O9 O 0.81362 0.31179 0.60288 1.00000
  O10 O 0.17915 0.83222 0.88323 1.00000
  O11 O 0.75504 0.63360 0.85570 1.00000
  O12 O 0.17827 0.16603 0.65027 1.00000
  O13 O 0.70029 0.35932 0.13672 1.00000
  O14 O 0.31747 0.86201 0.37259 1.00000
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