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SrLiAl2B2O7

Alexandria ALEX

Alex-ID: agm005289148 · Space group: P1 (#1)

Basic Information

Formula
SrLiAl2B2O7
Alex-ID
agm005289148
Elements
5
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.99
ų
Cell a
4.8875
Å
Cell b
4.9233
Å
Cell c
8.5938
Å
α angle
87.23
°
β angle
105.77
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiAl2B2O7
Sr
1.00 · 7.7%
Li
1.00 · 7.7%
Al
2.00 · 15.4%
B
2.00 · 15.4%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-2.9350
eV/atom
Corrected total energy
-97.3124
eV
Raw total energy
-92.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2491
eV
DOS at Fermi level
1.5048
Total magnetisation
0.3003
μB

Additional Information

Prototype ID

ABC2D2E7_54_spg1

Decomposition

Sr2B2O5 SrAl2B2O7 Sr(BO2)2 LiAlO2 SrB6

Computed at

2023-05-06 13:30:13.459121

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: agm005289148).

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 agm005289148
data_agm005289148
_cell_length_a     4.88753
_cell_length_b     4.92329
_cell_length_c     8.59381
_cell_angle_alpha  87.22989
_cell_angle_beta   105.76928
_cell_angle_gamma  119.67185
_cell_volume       171.99130
_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 0.98972 0.99727 0.98972 1.00000
  Li1 Li 0.23415 0.02053 0.41195 1.00000
  Al1 Al 0.17566 0.60821 0.70456 1.00000
  Al2 Al 0.84125 0.40708 0.30734 1.00000
  B1 B 0.44083 0.71370 0.21774 1.00000
  B2 B 0.55118 0.28160 0.78763 1.00000
  O1 O 0.49937 0.53017 0.80087 1.00000
  O2 O 0.85837 0.33839 0.78875 1.00000
  O3 O 0.32521 0.98139 0.81412 1.00000
  O4 O 0.08207 0.62484 0.49683 1.00000
  O5 O 0.12606 0.45499 0.19361 1.00000
  O6 O 0.48220 0.01519 0.23854 1.00000
  O7 O 0.69862 0.67508 0.20929 1.00000
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