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Sr2Sm2Bi2O

Alexandria ALEX

Alex-ID: agm024150581 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sr2Sm2Bi2O
Alex-ID
agm024150581
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.68
ų
Cell a
4.8118
Å
Cell b
4.8118
Å
Cell c
9.7525
Å
α angle
75.75
°
β angle
104.25
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sm2Bi2O
Sr
2.00 · 28.6%
Sm
2.00 · 28.6%
Bi
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.5066
eV/atom
Corrected total energy
-36.0924
eV
Raw total energy
-35.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
4.6275
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sr5Bi3 Sm5Bi3 Sm2O3

Computed at

2025-05-25 23:45:00

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: agm024150581).

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 agm024150581
data_agm024150581
_cell_length_a     4.81180
_cell_length_b     4.81180
_cell_length_c     9.75249
_cell_angle_alpha  75.74802
_cell_angle_beta   104.25198
_cell_angle_gamma  90.01392
_cell_volume       211.67986
_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 0.82764 0.17236 0.65434 1.00000
  Sr2 Sr 0.17236 0.82764 0.34566 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.63211 0.36789 0.26546 1.00000
  Bi2 Bi 0.36789 0.63211 0.73454 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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