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Sr2Pr2In2Cu3O10

Alexandria ALEX

Alex-ID: agm010290973 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sr2Pr2In2Cu3O10
Alex-ID
agm010290973
Elements
5
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.36
ų
Cell a
3.8764
Å
Cell b
3.9600
Å
Cell c
18.3601
Å
α angle
94.59
°
β angle
96.04
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2In2Cu3O10
Sr
2.00 · 10.5%
Pr
2.00 · 10.5%
In
2.00 · 10.5%
Cu
3.00 · 15.8%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-2.2344
eV/atom
Corrected total energy
-123.0025
eV
Raw total energy
-115.9796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E10_32_spg12

Decomposition

PrInO3 SrCuO2 Cu

Computed at

2024-07-19 05:50:42.019880

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: agm010290973).

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 agm010290973
data_agm010290973
_cell_length_a     3.87636
_cell_length_b     3.95998
_cell_length_c     18.36012
_cell_angle_alpha  94.58888
_cell_angle_beta   96.04438
_cell_angle_gamma  90.00985
_cell_volume       279.35824
_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 0.11534 0.13830 0.22751 1.00000
  Sr2 Sr 0.88466 0.86170 0.77249 1.00000
  Pr1 Pr 0.78496 0.77584 0.57064 1.00000
  Pr2 Pr 0.21504 0.22416 0.42936 1.00000
  In1 In 0.54133 0.51765 0.08137 1.00000
  In2 In 0.45867 0.48235 0.91863 1.00000
  Cu1 Cu 0.66050 0.68220 0.31738 1.00000
  Cu2 Cu 0.33950 0.31780 0.68262 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16559 0.68384 0.32780 1.00000
  O2 O 0.33488 0.81296 0.67275 1.00000
  O3 O 0.83441 0.31616 0.67220 1.00000
  O4 O 0.66512 0.18704 0.32725 1.00000
  O5 O 0.24912 0.74947 0.49858 1.00000
  O6 O 0.75088 0.25053 0.50142 1.00000
  O7 O 0.59562 0.69277 0.18976 1.00000
  O8 O 0.40438 0.30723 0.81024 1.00000
  O9 O 0.04607 0.23111 0.09095 1.00000
  O10 O 0.95393 0.76889 0.90905 1.00000
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