Navigation

HEAS Data Platform · Materials Science Database

SrAlBO3F2

Alexandria ALEX

Alex-ID: agm010881022 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
SrAlBO3F2
Alex-ID
agm010881022
Elements
5
Sites
16
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
183.67
ų
Cell a
4.8326
Å
Cell b
4.8326
Å
Cell c
9.0813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlBO3F2
Sr
2.00 · 12.5%
Al
2.00 · 12.5%
B
2.00 · 12.5%
O
6.00 · 37.5%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-3.5225
eV/atom
Corrected total energy
-116.0165
eV
Raw total energy
-111.8028
eV

Electronic Structure

Indirect band gap
6.0258
eV
Direct band gap
6.2809
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2E3_9_spg190

Decomposition

Sr(B3O5)2 Al4B2O9 Al6B5(O5F)3 SrF2

Computed at

2024-04-21 09:08:45.357762

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: agm010881022).

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 agm010881022
data_agm010881022
_cell_length_a     4.83256
_cell_length_b     4.83256
_cell_length_c     9.08127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.66710
_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 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.75000 1.00000
  Al2 Al 0.33333 0.66667 0.25000 1.00000
  B1 B 0.33333 0.66667 0.75000 1.00000
  B2 B 0.66667 0.33333 0.25000 1.00000
  O1 O 0.31253 0.94162 0.75000 1.00000
  O2 O 0.62908 0.68747 0.75000 1.00000
  O3 O 0.94162 0.62908 0.25000 1.00000
  O4 O 0.37092 0.31253 0.25000 1.00000
  O5 O 0.05838 0.37092 0.75000 1.00000
  O6 O 0.68747 0.05838 0.25000 1.00000
  F1 F 0.66667 0.33333 0.95327 1.00000
  F2 F 0.33333 0.66667 0.45327 1.00000
  F3 F 0.66667 0.33333 0.54673 1.00000
  F4 F 0.33333 0.66667 0.04673 1.00000
Get direct link