Navigation

HEAS Data Platform · Materials Science Database

BaSm2PtO5

Alexandria ALEX

Alex-ID: agm005144758 · Space group: I4/mcm (#140)

Basic Information

Formula
BaSm2PtO5
Alex-ID
agm005144758
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
279.97
ų
Cell a
6.7099
Å
Cell b
6.7099
Å
Cell c
7.8219
Å
α angle
115.40
°
β angle
115.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm2PtO5
Ba
2.00 · 11.1%
Sm
4.00 · 22.2%
Pt
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2559
eV/atom
Formation energy
-2.7537
eV/atom
Corrected total energy
-134.0636
eV
Raw total energy
-127.0407
eV

Electronic Structure

Indirect band gap
0.2813
eV
Direct band gap
0.2813
eV
DOS at Fermi level
-0.1681
Total magnetisation
4.0132
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ba4(PtO3)3 Ba2PtO3 Sm2O3 Pt

Computed at

2023-01-17 07:32:09.534679

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: agm005144758).

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 agm005144758
data_agm005144758
_cell_length_a     6.70990
_cell_length_b     6.70990
_cell_length_c     7.82186
_cell_angle_alpha  115.39903
_cell_angle_beta   115.39903
_cell_angle_gamma  90.00000
_cell_volume       279.97496
_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
  Ba1 Ba 0.25000 0.25000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.17310 0.32690 0.00000 1.00000
  Sm2 Sm 0.67310 0.17310 0.00000 1.00000
  Sm3 Sm 0.32690 0.82690 0.00000 1.00000
  Sm4 Sm 0.82690 0.67310 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  O1 O 0.97926 0.47926 0.23201 1.00000
  O2 O 0.74725 0.24725 0.76799 1.00000
  O3 O 0.02074 0.52074 0.76799 1.00000
  O4 O 0.24725 0.02074 0.76799 1.00000
  O5 O 0.52074 0.74725 0.76799 1.00000
  O6 O 0.75275 0.97926 0.23201 1.00000
  O7 O 0.47926 0.25275 0.23201 1.00000
  O8 O 0.25275 0.75275 0.23201 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
Get direct link