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SrCaSmBiO6

Alexandria ALEX

Alex-ID: agm005239802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrCaSmBiO6
Alex-ID
agm005239802
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.51
ų
Cell a
5.8954
Å
Cell b
6.1016
Å
Cell c
8.4934
Å
α angle
90.07
°
β angle
89.85
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaSmBiO6
Sr
2.00 · 10.0%
Ca
2.00 · 10.0%
Sm
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.8100
eV/atom
Corrected total energy
-140.2911
eV
Raw total energy
-131.8636
eV

Electronic Structure

Indirect band gap
1.7705
eV
Direct band gap
1.9568
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

SrCaSmBiO6

Computed at

2023-05-08 10:37:05.634398

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: agm005239802).

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 agm005239802
data_agm005239802
_cell_length_a     5.89542
_cell_length_b     6.10156
_cell_length_c     8.49335
_cell_angle_alpha  90.07071
_cell_angle_beta   89.85200
_cell_angle_gamma  89.88251
_cell_volume       305.51490
_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 0.51196 0.55217 0.24789 1.00000
  Sr2 Sr 0.48804 0.44783 0.75211 1.00000
  Ca1 Ca 0.98549 0.04756 0.25214 1.00000
  Ca2 Ca 0.01451 0.95244 0.74786 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.18065 0.20551 0.93065 1.00000
  O2 O 0.31352 0.71123 0.55967 1.00000
  O3 O 0.81935 0.79449 0.06935 1.00000
  O4 O 0.68648 0.28877 0.44033 1.00000
  O5 O 0.29652 0.68820 0.95279 1.00000
  O6 O 0.20637 0.18852 0.56478 1.00000
  O7 O 0.70348 0.31180 0.04721 1.00000
  O8 O 0.79363 0.81148 0.43522 1.00000
  O9 O 0.37474 0.96081 0.26195 1.00000
  O10 O 0.10210 0.43345 0.23870 1.00000
  O11 O 0.62526 0.03919 0.73805 1.00000
  O12 O 0.89790 0.56655 0.76130 1.00000
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