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Sr3Er2Sb3O14

Alexandria ALEX

Alex-ID: agm009356563 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr3Er2Sb3O14
Alex-ID
agm009356563
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.84
ų
Cell a
7.6177
Å
Cell b
7.6177
Å
Cell c
7.5907
Å
α angle
60.49
°
β angle
60.49
°
γ angle
59.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Er2Sb3O14
Sr
3.00 · 13.6%
Er
2.00 · 9.1%
Sb
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-2.8129
eV/atom
Corrected total energy
-157.8611
eV
Raw total energy
-148.0290
eV

Electronic Structure

Indirect band gap
0.0579
eV
Direct band gap
0.0579
eV
DOS at Fermi level
5.9892
Total magnetisation
0.9840
μB

Additional Information

Prototype ID

A2B3C3D14_12_spg12

Decomposition

Er3SbO7 Sr(SbO3)2 Sr2ErSbO6 SrO10

Computed at

2024-04-23 06:31:41.098582

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: agm009356563).

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 agm009356563
data_agm009356563
_cell_length_a     7.61771
_cell_length_b     7.61771
_cell_length_c     7.59065
_cell_angle_alpha  60.49250
_cell_angle_beta   60.49250
_cell_angle_gamma  59.21553
_cell_volume       311.83716
_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 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.68569 0.68569 0.54708 1.00000
  O2 O 0.31431 0.31431 0.45292 1.00000
  O3 O 0.36277 0.36277 0.87001 1.00000
  O4 O 0.63723 0.63723 0.12999 1.00000
  O5 O 0.89234 0.28804 0.53248 1.00000
  O6 O 0.10766 0.71196 0.46752 1.00000
  O7 O 0.71196 0.10766 0.46752 1.00000
  O8 O 0.28804 0.89234 0.53248 1.00000
  O9 O 0.07237 0.60285 0.18353 1.00000
  O10 O 0.92763 0.39715 0.81647 1.00000
  O11 O 0.39715 0.92763 0.81647 1.00000
  O12 O 0.60285 0.07237 0.18353 1.00000
  O13 O 0.87878 0.87878 0.81829 1.00000
  O14 O 0.12122 0.12122 0.18171 1.00000
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