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Sr2GdBiO6

Alexandria ALEX

Alex-ID: agm005223558 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2GdBiO6
Alex-ID
agm005223558
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
312.46
ų
Cell a
6.1236
Å
Cell b
5.9778
Å
Cell c
10.4066
Å
α angle
55.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2GdBiO6
Sr
4.00 · 20.0%
Gd
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8298
eV/atom
Corrected total energy
-158.7764
eV
Raw total energy
-150.3489
eV

Electronic Structure

Indirect band gap
1.5304
eV
Direct band gap
1.7152
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9598
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Sr2GdBiO6

Computed at

2023-05-08 12:20:28.204064

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: agm005223558).

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 agm005223558
data_agm005223558
_cell_length_a     6.12362
_cell_length_b     5.97784
_cell_length_c     10.40657
_cell_angle_alpha  55.10860
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.46382
_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 0.45433 0.23808 0.74974 1.00000
  Sr2 Sr 0.54567 0.76192 0.25026 1.00000
  Sr3 Sr 0.95433 0.76192 0.75026 1.00000
  Sr4 Sr 0.04567 0.23808 0.24974 1.00000
  Gd1 Gd 0.00000 0.50000 0.50000 1.00000
  Gd2 Gd 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.03748 0.33904 0.75891 1.00000
  O2 O 0.96252 0.66096 0.24109 1.00000
  O3 O 0.53748 0.66096 0.74109 1.00000
  O4 O 0.46252 0.33904 0.25891 1.00000
  O5 O 0.71344 0.85960 0.94596 1.00000
  O6 O 0.28656 0.14040 0.05404 1.00000
  O7 O 0.21344 0.14040 0.55404 1.00000
  O8 O 0.78656 0.85960 0.44596 1.00000
  O9 O 0.19837 0.76269 0.94961 1.00000
  O10 O 0.80163 0.23731 0.05039 1.00000
  O11 O 0.69837 0.23731 0.55039 1.00000
  O12 O 0.30163 0.76269 0.44961 1.00000
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