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SrErAlSbO6

Alexandria ALEX

Alex-ID: agm011185263 · Space group: P1 (#1)

Basic Information

Formula
SrErAlSbO6
Alex-ID
agm011185263
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.12
ų
Cell a
5.5284
Å
Cell b
5.7013
Å
Cell c
7.9685
Å
α angle
90.51
°
β angle
89.94
°
γ angle
89.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrErAlSbO6
Sr
2.00 · 10.0%
Er
2.00 · 10.0%
Al
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-3.0085
eV/atom
Corrected total energy
-147.9089
eV
Raw total energy
-139.4814
eV

Electronic Structure

Indirect band gap
1.3951
eV
Direct band gap
1.8662
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_32_spg7

Decomposition

SrAl2O4 Sr(SbO3)2 Sr2ErSbO6 Er3Al5O12 Er3Sb5O12

Computed at

2024-07-12 16:30:08.731464

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: agm011185263).

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 agm011185263
data_agm011185263
_cell_length_a     5.52840
_cell_length_b     5.70128
_cell_length_c     7.96847
_cell_angle_alpha  90.51147
_cell_angle_beta   89.93990
_cell_angle_gamma  89.15095
_cell_volume       251.12000
_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 0.49787 0.53759 0.74312 1.00000
  Sr2 Sr 0.01918 0.95518 0.25850 1.00000
  Er1 Er 0.97753 0.06093 0.74520 1.00000
  Er2 Er 0.48315 0.44858 0.25344 1.00000
  Al1 Al 0.51244 0.99523 0.49039 1.00000
  Al2 Al 0.98245 0.49714 0.99669 1.00000
  Sb1 Sb 0.99520 0.50095 0.50138 1.00000
  Sb2 Sb 0.49970 0.99563 0.00166 1.00000
  O1 O 0.58255 0.04992 0.24585 1.00000
  O2 O 0.05931 0.45717 0.77050 1.00000
  O3 O 0.22574 0.23659 0.05913 1.00000
  O4 O 0.70285 0.27285 0.53724 1.00000
  O5 O 0.23328 0.18293 0.47830 1.00000
  O6 O 0.72280 0.26151 0.93856 1.00000
  O7 O 0.86187 0.52463 0.20913 1.00000
  O8 O 0.37404 0.97406 0.76739 1.00000
  O9 O 0.36968 0.71104 0.44196 1.00000
  O10 O 0.80236 0.79864 0.93903 1.00000
  O11 O 0.30594 0.70267 0.05883 1.00000
  O12 O 0.79205 0.83679 0.56371 1.00000
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