Sr2Pr2CdPtO8
Alexandria ALEXAlex-ID: agm011202154 · Space group: Pnma (#62)
Basic Information
Formula
Sr2Pr2CdPtO8
Alex-ID
agm011202154
Elements
5
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
886.43
ų
Cell a
5.8505
Å
Cell b
10.3344
Å
Cell c
14.6611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2CdPtO8
Sr
8.00 · 14.3%
Pr
8.00 · 14.3%
Cd
4.00 · 7.1%
Pt
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0562
eV/atom
Formation energy
-2.6501
eV/atom
Corrected total energy
-386.9006
eV
Raw total energy
-364.4274
eV
Electronic Structure
Indirect band gap
1.7838
eV
Direct band gap
1.8776
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E8_9_spg62
Decomposition
Sr3CdPtO6 Cd6PtO8 Pr5(PtO6)2 Pr2O3 Pt
Computed at
2024-06-01 04:01:54.510892
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: agm011202154).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011202154
data_agm011202154
_cell_length_a 5.85052
_cell_length_b 10.33439
_cell_length_c 14.66109
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 886.43217
_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 0.75000 0.39008 0.13696 1.00000
Sr2 Sr 0.25000 0.15968 0.22690 1.00000
Sr3 Sr 0.75000 0.10992 0.63696 1.00000
Sr4 Sr 0.75000 0.84032 0.77310 1.00000
Sr5 Sr 0.25000 0.34032 0.72690 1.00000
Sr6 Sr 0.25000 0.60992 0.86304 1.00000
Sr7 Sr 0.75000 0.65968 0.27310 1.00000
Sr8 Sr 0.25000 0.89008 0.36304 1.00000
Pr1 Pr 0.75000 0.20902 0.86908 1.00000
Pr2 Pr 0.75000 0.29098 0.36908 1.00000
Pr3 Pr 0.25000 0.79098 0.13092 1.00000
Pr4 Pr 0.25000 0.98869 0.92011 1.00000
Pr5 Pr 0.75000 0.48869 0.57989 1.00000
Pr6 Pr 0.25000 0.70902 0.63092 1.00000
Pr7 Pr 0.25000 0.51131 0.42011 1.00000
Pr8 Pr 0.75000 0.01131 0.07989 1.00000
Cd1 Cd 0.25000 0.31245 0.98410 1.00000
Cd2 Cd 0.75000 0.68755 0.01590 1.00000
Cd3 Cd 0.25000 0.18755 0.48410 1.00000
Cd4 Cd 0.75000 0.81245 0.51590 1.00000
Pt1 Pt 0.25000 0.51544 0.20577 1.00000
Pt2 Pt 0.25000 0.98456 0.70577 1.00000
Pt3 Pt 0.75000 0.48456 0.79423 1.00000
Pt4 Pt 0.75000 0.01544 0.29423 1.00000
O1 O 0.00235 0.56085 0.71265 1.00000
O2 O 0.25000 0.82263 0.79007 1.00000
O3 O 0.99647 0.35636 0.48933 1.00000
O4 O 0.50807 0.60190 0.12979 1.00000
O5 O 0.49647 0.85636 0.01067 1.00000
O6 O 0.50235 0.43915 0.28735 1.00000
O7 O 0.99193 0.60190 0.12979 1.00000
O8 O 0.50353 0.35636 0.48933 1.00000
O9 O 0.00807 0.39810 0.87021 1.00000
O10 O 0.50235 0.06085 0.78735 1.00000
O11 O 0.75000 0.64777 0.87090 1.00000
O12 O 0.99193 0.89810 0.62979 1.00000
O13 O 0.25000 0.35223 0.12910 1.00000
O14 O 0.99765 0.43915 0.28735 1.00000
O15 O 0.00353 0.85636 0.01067 1.00000
O16 O 0.25000 0.67737 0.29007 1.00000
O17 O 0.99765 0.06085 0.78735 1.00000
O18 O 0.49765 0.56085 0.71265 1.00000
O19 O 0.00235 0.93915 0.21265 1.00000
O20 O 0.49647 0.64364 0.51067 1.00000
O21 O 0.50807 0.89810 0.62979 1.00000
O22 O 0.25000 0.14777 0.62910 1.00000
O23 O 0.49193 0.39810 0.87021 1.00000
O24 O 0.00353 0.64364 0.51067 1.00000
O25 O 0.50353 0.14364 0.98933 1.00000
O26 O 0.75000 0.17737 0.20993 1.00000
O27 O 0.99647 0.14364 0.98933 1.00000
O28 O 0.75000 0.32263 0.70993 1.00000
O29 O 0.49765 0.93915 0.21265 1.00000
O30 O 0.00807 0.10190 0.37021 1.00000
O31 O 0.75000 0.85223 0.37090 1.00000
O32 O 0.49193 0.10190 0.37021 1.00000
