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Sm5(PtO6)2

Alexandria ALEX

Alex-ID: agm005682041 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(PtO6)2
Alex-ID
agm005682041
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.09
ų
Cell a
6.0898
Å
Cell b
7.0536
Å
Cell c
7.4277
Å
α angle
105.38
°
β angle
90.00
°
γ angle
115.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(PtO6)2
Sm
5.00 · 26.3%
Pt
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-2.9269
eV/atom
Corrected total energy
-150.9041
eV
Raw total energy
-142.4766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
10.8643
Total magnetisation
0.4810
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Sm2O3 Sm2Pt2O7 SmO2

Computed at

2023-06-26 02:23:33.979578

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: agm005682041).

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 agm005682041
data_agm005682041
_cell_length_a     6.08978
_cell_length_b     7.05365
_cell_length_c     7.42775
_cell_angle_alpha  105.37504
_cell_angle_beta   90.00000
_cell_angle_gamma  115.57399
_cell_volume       275.08815
_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
  Sm1 Sm 0.30026 0.60052 0.64016 1.00000
  Sm2 Sm 0.30458 0.60917 0.16476 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69542 0.39083 0.83524 1.00000
  Sm5 Sm 0.69974 0.39948 0.35984 1.00000
  Pt1 Pt 0.75238 1.00000 1.00000 1.00000
  Pt2 Pt 0.24762 0.00000 0.00000 1.00000
  O1 O 0.99997 0.99993 0.17754 1.00000
  O2 O 0.09853 0.66913 0.91616 1.00000
  O3 O 0.57060 0.66913 0.91616 1.00000
  O4 O 0.09664 0.69600 0.42590 1.00000
  O5 O 0.59935 0.69600 0.42590 1.00000
  O6 O 0.50008 0.00017 0.81896 1.00000
  O7 O 0.49992 0.99983 0.18104 1.00000
  O8 O 0.90336 0.30400 0.57410 1.00000
  O9 O 0.40065 0.30400 0.57410 1.00000
  O10 O 0.90147 0.33087 0.08384 1.00000
  O11 O 0.42940 0.33087 0.08384 1.00000
  O12 O 0.00003 0.00007 0.82246 1.00000
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