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Ba2SrPr2Cu2PtO10

Alexandria ALEX

Alex-ID: agm010336409 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2SrPr2Cu2PtO10
Alex-ID
agm010336409
Elements
6
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.44
ų
Cell a
7.0163
Å
Cell b
7.0163
Å
Cell c
7.6437
Å
α angle
76.94
°
β angle
103.06
°
γ angle
130.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrPr2Cu2PtO10
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Pr
2.00 · 11.1%
Cu
2.00 · 11.1%
Pt
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-2.4672
eV/atom
Corrected total energy
-123.5016
eV
Raw total energy
-116.4787
eV

Electronic Structure

Indirect band gap
0.4667
eV
Direct band gap
0.6055
eV
DOS at Fermi level
-0.2643
Total magnetisation
2.0032
μB

Additional Information

Prototype ID

ABC2D2E2F10_6_spg12

Decomposition

Ba4(PtO3)3 Ba2Pr(CuO2)4 BaPr2PtO5 Sr3CuPtO6 Ba3SrPtO6 Pr2O3

Computed at

2025-03-12 02:51:51

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: agm010336409).

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 agm010336409
data_agm010336409
_cell_length_a     7.01626
_cell_length_b     7.01626
_cell_length_c     7.64368
_cell_angle_alpha  76.94342
_cell_angle_beta   103.05658
_cell_angle_gamma  130.67166
_cell_volume       276.43502
_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 0.35348 0.64652 0.49103 1.00000
  Ba2 Ba 0.64652 0.35348 0.50897 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.81342 0.18658 0.12942 1.00000
  Pr2 Pr 0.18658 0.81342 0.87058 1.00000
  Cu1 Cu 0.91474 0.08526 0.80115 1.00000
  Cu2 Cu 0.08526 0.91474 0.19885 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21173 0.24272 0.28790 1.00000
  O2 O 0.78827 0.75728 0.71210 1.00000
  O3 O 0.24272 0.21173 0.71210 1.00000
  O4 O 0.75728 0.78827 0.28790 1.00000
  O5 O 0.83519 0.16481 0.46098 1.00000
  O6 O 0.16481 0.83519 0.53902 1.00000
  O7 O 0.92828 0.59080 0.11868 1.00000
  O8 O 0.07172 0.40920 0.88133 1.00000
  O9 O 0.59080 0.92828 0.88133 1.00000
  O10 O 0.40920 0.07172 0.11868 1.00000
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