Sr3O11

Alexandria ALEX

Alex-ID: agm012017799 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr3O11

Alex-ID

agm012017799

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

484.46

Å³

Cell a

8.0297

Cell b

8.9130

Cell c

9.1236

α angle

101.57

β angle

110.58

γ angle

117.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3O11

6.00 · 21.4%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0333

eV/atom

Formation energy

-1.6975

eV/atom

Corrected total energy

-166.7474

Raw total energy

-151.2970

Electronic Structure

Indirect band gap

0.0409

Direct band gap

0.0425

DOS at Fermi level

9.1578

Total magnetisation

8.0310

μB

Additional Information

Prototype ID

A3B11_181_spg1

Decomposition

SrO4 SrO3

Computed at

2024-09-05 11:54:48.345931

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: agm012017799).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm012017799
data_agm012017799
_cell_length_a     8.02966
_cell_length_b     8.91295
_cell_length_c     9.12356
_cell_angle_alpha  101.56800
_cell_angle_beta   110.58415
_cell_angle_gamma  117.94455
_cell_volume       484.46359
_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 0.60295 0.77704 0.26162 1.00000
  Sr2 Sr 0.37981 0.25955 0.74421 1.00000
  Sr3 Sr 0.01616 0.71843 0.76876 1.00000
  Sr4 Sr 0.98187 0.31205 0.23740 1.00000
  Sr5 Sr 0.51330 0.29821 0.32113 1.00000
  Sr6 Sr 0.51689 0.76601 0.68798 1.00000
  O1 O 0.79452 0.69303 0.47799 1.00000
  O2 O 0.04279 0.00966 0.41010 1.00000
  O3 O 0.34928 0.47774 0.26930 1.00000
  O4 O 0.56619 0.04293 0.34615 1.00000
  O5 O 0.67031 0.57495 0.77609 1.00000
  O6 O 0.43495 0.00561 0.65079 1.00000
  O7 O 0.46119 0.70319 0.94021 1.00000
  O8 O 0.58513 0.39950 0.08326 1.00000
  O9 O 0.01662 0.38822 0.59033 1.00000
  O10 O 0.97448 0.99104 0.00309 1.00000
  O11 O 0.88028 0.08113 0.94354 1.00000
  O12 O 0.16706 0.04963 0.99899 1.00000
  O13 O 0.95387 0.48104 0.49676 1.00000
  O14 O 0.20032 0.40946 0.59117 1.00000
  O15 O 0.34944 0.94794 0.75005 1.00000
  O16 O 0.62477 0.07862 0.22692 1.00000
  O17 O 0.71402 0.36957 0.03782 1.00000
  O18 O 0.13656 0.11608 0.34124 1.00000
  O19 O 0.28739 0.66338 0.95853 1.00000
  O20 O 0.80940 0.83744 0.58652 1.00000
  O21 O 0.63313 0.42542 0.64380 1.00000
  O22 O 0.33731 0.62314 0.35624 1.00000

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