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Sr3CaY2(SbO6)2

Alexandria ALEX

Alex-ID: agm010736115 · Space group: P1 (#1)

Basic Information

Formula
Sr3CaY2(SbO6)2
Alex-ID
agm010736115
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.49
ų
Cell a
5.8330
Å
Cell b
5.8798
Å
Cell c
10.1630
Å
α angle
90.73
°
β angle
106.18
°
γ angle
119.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaY2(SbO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Y
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-3.0900
eV/atom
Corrected total energy
-149.5400
eV
Raw total energy
-141.1125
eV

Electronic Structure

Indirect band gap
3.6065
eV
Direct band gap
3.7284
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Ca2YSbO6 Sr2YSbO6

Computed at

2024-05-14 21:58:26.746517

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: agm010736115).

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 agm010736115
data_agm010736115
_cell_length_a     5.83297
_cell_length_b     5.87976
_cell_length_c     10.16301
_cell_angle_alpha  90.72620
_cell_angle_beta   106.18133
_cell_angle_gamma  119.54121
_cell_volume       286.49393
_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 0.74849 0.38904 0.12365 1.00000
  Sr2 Sr 0.75734 0.89006 0.62394 1.00000
  Sr3 Sr 0.24612 0.61018 0.87535 1.00000
  Ca1 Ca 0.25038 0.09837 0.37716 1.00000
  Y1 Y 0.99796 0.99868 0.00242 1.00000
  Y2 Y 0.00205 0.50061 0.49756 1.00000
  Sb1 Sb 0.49874 0.74947 0.25154 1.00000
  Sb2 Sb 0.50133 0.25086 0.74836 1.00000
  O1 O 0.30898 0.42175 0.10568 1.00000
  O2 O 0.30750 0.93011 0.59726 1.00000
  O3 O 0.69666 0.57644 0.89605 1.00000
  O4 O 0.67082 0.08039 0.39384 1.00000
  O5 O 0.27373 0.52240 0.36914 1.00000
  O6 O 0.25882 0.04498 0.86335 1.00000
  O7 O 0.74870 0.45995 0.63720 1.00000
  O8 O 0.71940 0.95254 0.12847 1.00000
  O9 O 0.80894 0.68496 0.34623 1.00000
  O10 O 0.77821 0.14696 0.84305 1.00000
  O11 O 0.20472 0.83987 0.16374 1.00000
  O12 O 0.22108 0.35237 0.65602 1.00000
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