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Sr3CaDy2(BiO6)2

Alexandria ALEX

Alex-ID: agm010737320 · Space group: P1 (#1)

Basic Information

Formula
Sr3CaDy2(BiO6)2
Alex-ID
agm010737320
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.98
ų
Cell a
5.8995
Å
Cell b
6.0613
Å
Cell c
8.4449
Å
α angle
89.99
°
β angle
90.12
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaDy2(BiO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Dy
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-2.8578
eV/atom
Corrected total energy
-140.6944
eV
Raw total energy
-132.2669
eV

Electronic Structure

Indirect band gap
1.8675
eV
Direct band gap
2.0414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2DyBiO6 Ca4Bi2O9 Dy2O3

Computed at

2024-04-07 23:16:21

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: agm010737320).

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 agm010737320
data_agm010737320
_cell_length_a     5.89951
_cell_length_b     6.06134
_cell_length_c     8.44487
_cell_angle_alpha  89.99003
_cell_angle_beta   90.12109
_cell_angle_gamma  89.88711
_cell_volume       301.97833
_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 0.50954 0.04599 0.75029 1.00000
  Sr2 Sr 0.01350 0.45728 0.24924 1.00000
  Sr3 Sr 0.48547 0.95084 0.24885 1.00000
  Ca1 Ca 0.98552 0.55191 0.74785 1.00000
  Dy1 Dy 0.49985 0.50040 0.99702 1.00000
  Dy2 Dy 0.99932 0.00148 0.50143 1.00000
  Bi1 Bi 0.49859 0.49985 0.50304 1.00000
  Bi2 Bi 0.00114 0.00137 0.99745 1.00000
  O1 O 0.21158 0.70242 0.44857 1.00000
  O2 O 0.71168 0.79990 0.94966 1.00000
  O3 O 0.79413 0.30749 0.56148 1.00000
  O4 O 0.29444 0.19729 0.04641 1.00000
  O5 O 0.30785 0.20827 0.44962 1.00000
  O6 O 0.81382 0.29684 0.93780 1.00000
  O7 O 0.69898 0.78509 0.55665 1.00000
  O8 O 0.19969 0.71525 0.05573 1.00000
  O9 O 0.37994 0.46463 0.74285 1.00000
  O10 O 0.90353 0.03940 0.24191 1.00000
  O11 O 0.59493 0.53037 0.25783 1.00000
  O12 O 0.09651 0.94393 0.75630 1.00000
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