Ba2Sr4Er3(SbO6)3

Alexandria ALEX

Alex-ID: agm010155419 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2Sr4Er3(SbO6)3

Alex-ID

agm010155419

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

439.70

Å³

Cell a

5.9029

Cell b

5.9284

Cell c

13.2217

α angle

102.55

β angle

102.80

γ angle

90.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Sr4Er3(SbO6)3

2.00 · 6.7%

4.00 · 13.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0124

eV/atom

Formation energy

-3.1123

eV/atom

Corrected total energy

-219.2772

Raw total energy

-206.6359

Electronic Structure

Indirect band gap

3.4900

Direct band gap

3.5181

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D4E18_2_spg1

Decomposition

Sr2ErSbO6 Ba2ErSbO6

Computed at

2024-10-16 07:43:21.711151

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: agm010155419).

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 agm010155419
data_agm010155419
_cell_length_a     5.90294
_cell_length_b     5.92843
_cell_length_c     13.22171
_cell_angle_alpha  102.55086
_cell_angle_beta   102.80085
_cell_angle_gamma  90.34875
_cell_volume       439.69881
_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
  Ba1 Ba 0.08488 0.08178 0.66709 1.00000
  Ba2 Ba 0.41796 0.41980 0.33448 1.00000
  Sr1 Sr 0.25255 0.24071 0.99714 1.00000
  Sr2 Sr 0.58401 0.57638 0.66476 1.00000
  Sr3 Sr 0.91578 0.91086 0.32683 1.00000
  Sr4 Sr 0.74397 0.76155 0.00118 1.00000
  Er1 Er 0.83414 0.33398 0.16468 1.00000
  Er2 Er 0.16520 0.66607 0.83486 1.00000
  Er3 Er 0.50107 0.99980 0.49993 1.00000
  Sb1 Sb 0.00029 0.49876 0.50013 1.00000
  Sb2 Sb 0.33392 0.83301 0.16447 1.00000
  Sb3 Sb 0.66550 0.16792 0.83554 1.00000
  O1 O 0.05868 0.03350 0.16281 1.00000
  O2 O 0.39269 0.37088 0.83898 1.00000
  O3 O 0.73607 0.71152 0.50325 1.00000
  O4 O 0.94628 0.46087 0.34096 1.00000
  O5 O 0.29542 0.79716 0.00726 1.00000
  O6 O 0.61352 0.13302 0.67647 1.00000
  O7 O 0.26911 0.29130 0.50541 1.00000
  O8 O 0.61056 0.63377 0.16806 1.00000
  O9 O 0.94142 0.96812 0.84070 1.00000
  O10 O 0.37217 0.88559 0.32395 1.00000
  O11 O 0.70231 0.20260 0.99280 1.00000
  O12 O 0.03886 0.55039 0.65944 1.00000
  O13 O 0.87905 0.45117 0.85906 1.00000
  O14 O 0.22999 0.76457 0.51881 1.00000
  O15 O 0.55619 0.10709 0.18542 1.00000
  O16 O 0.11968 0.55010 0.14001 1.00000
  O17 O 0.45543 0.87943 0.80998 1.00000
  O18 O 0.78330 0.21827 0.47556 1.00000

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