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Sr4Sm2SbPtO12

Alexandria ALEX

Alex-ID: agm011294908 · Space group: P-1 (#2)

Basic Information

Formula
Sr4Sm2SbPtO12
Alex-ID
agm011294908
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.67
ų
Cell a
5.9389
Å
Cell b
5.9823
Å
Cell c
10.2308
Å
α angle
91.08
°
β angle
106.68
°
γ angle
119.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Sm2SbPtO12
Sr
4.00 · 20.0%
Sm
2.00 · 10.0%
Sb
1.00 · 5.0%
Pt
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.8293
eV/atom
Corrected total energy
-142.4991
eV
Raw total energy
-134.0716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
7.6389
Total magnetisation
1.0237
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

SrO4 SmO2 Sr2SmSbO6 Sm2Pt2O7 Sr4PtO6

Computed at

2025-01-26 23:50:26

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: agm011294908).

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 agm011294908
data_agm011294908
_cell_length_a     5.93886
_cell_length_b     5.98230
_cell_length_c     10.23085
_cell_angle_alpha  91.07982
_cell_angle_beta   106.67687
_cell_angle_gamma  119.72033
_cell_volume       296.66529
_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 0.23590 0.13312 0.86089 1.00000
  Sr2 Sr 0.27038 0.64468 0.37668 1.00000
  Sr3 Sr 0.72962 0.35532 0.62332 1.00000
  Sr4 Sr 0.76410 0.86688 0.13911 1.00000
  Sm1 Sm 0.49782 0.75107 0.75434 1.00000
  Sm2 Sm 0.50218 0.24893 0.24566 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.79833 0.94898 0.63613 1.00000
  O2 O 0.83655 0.47264 0.14997 1.00000
  O3 O 0.16345 0.52736 0.85003 1.00000
  O4 O 0.20167 0.05102 0.36387 1.00000
  O5 O 0.77359 0.10505 0.93583 1.00000
  O6 O 0.76428 0.61275 0.42503 1.00000
  O7 O 0.23572 0.38725 0.57497 1.00000
  O8 O 0.22641 0.89495 0.06417 1.00000
  O9 O 0.27925 0.94896 0.63976 1.00000
  O10 O 0.30176 0.47224 0.13736 1.00000
  O11 O 0.69824 0.52776 0.86264 1.00000
  O12 O 0.72075 0.05104 0.36024 1.00000
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