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SmPtO3

Alexandria ALEX

Alex-ID: agm002228811 · Space group: P2_1/m (#11)

Basic Information

Formula
SmPtO3
Alex-ID
agm002228811
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
137.13
ų
Cell a
3.6438
Å
Cell b
5.4420
Å
Cell c
6.9168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPtO3
O
6.00 · 60.0%
Sm
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-2.3185
eV/atom
Corrected total energy
-74.5578
eV
Raw total energy
-70.3440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.6830
Total magnetisation
1.8121
μB

Additional Information

Prototype ID

ABC3_28_spg11

Decomposition

Sm2O3 Sm2Pt2O7 Pt

Computed at

2018-07-12 22:03:01

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: agm002228811).

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 agm002228811
data_agm002228811
_cell_length_a     3.64378
_cell_length_b     5.44201
_cell_length_c     6.91680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.90658
_cell_volume       137.13171
_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
  O1 O 0.76454 0.32271 0.55827 1.00000
  O2 O 0.23546 0.67729 0.44173 1.00000
  O3 O 0.23546 0.67729 0.05827 1.00000
  O4 O 0.76454 0.32271 0.94173 1.00000
  O5 O 0.83935 0.84480 0.75000 1.00000
  O6 O 0.16065 0.15520 0.25000 1.00000
  Sm1 Sm 0.27417 0.48730 0.75000 1.00000
  Sm2 Sm 0.72583 0.51270 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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