Sr5AlPt2O11
Alexandria ALEXAlex-ID: agm008907265 · Space group: P2_1/c (#14)
Basic Information
Formula
Sr5AlPt2O11
Alex-ID
agm008907265
Elements
4
Sites
76
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,141.15
ų
Cell a
5.5599
Å
Cell b
10.7225
Å
Cell c
19.1426
Å
α angle
90.00
°
β angle
90.61
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5AlPt2O11
Sr
20.00 · 26.3%
Al
4.00 · 5.3%
Pt
8.00 · 10.5%
O
44.00 · 57.9%
Energy & Stability
Energy above hull
0.0249
eV/atom
Formation energy
-2.4907
eV/atom
Corrected total energy
-504.9315
eV
Raw total energy
-474.0307
eV
Electronic Structure
Indirect band gap
0.0007
eV
Direct band gap
0.0015
eV
DOS at Fermi level
47.4910
Total magnetisation
3.4357
μB
Additional Information
Prototype ID
AB2C5D11_3_spg62
Decomposition
Sr3Al4O9 SrO4 Sr4PtO6 Sr2Pt3O8
Computed at
2025-03-03 11:14:48.537140
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: agm008907265).
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 agm008907265
data_agm008907265
_cell_length_a 5.55992
_cell_length_b 10.72252
_cell_length_c 19.14259
_cell_angle_alpha 90.00000
_cell_angle_beta 90.61476
_cell_angle_gamma 90.00000
_cell_volume 1141.14563
_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 0.24146 0.61608 0.48799 1.00000
Sr2 Sr 0.73722 0.86823 0.23838 1.00000
Sr3 Sr 0.20923 0.03510 0.17260 1.00000
Sr4 Sr 0.24146 0.88392 0.98799 1.00000
Sr5 Sr 0.75115 0.47481 0.07397 1.00000
Sr6 Sr 0.20923 0.46490 0.67260 1.00000
Sr7 Sr 0.75854 0.38392 0.51201 1.00000
Sr8 Sr 0.26278 0.13177 0.76162 1.00000
Sr9 Sr 0.73722 0.63177 0.73838 1.00000
Sr10 Sr 0.24885 0.97481 0.42603 1.00000
Sr11 Sr 0.75854 0.11608 0.01201 1.00000
Sr12 Sr 0.22900 0.68246 0.14789 1.00000
Sr13 Sr 0.22900 0.81754 0.64789 1.00000
Sr14 Sr 0.77100 0.18246 0.35211 1.00000
Sr15 Sr 0.26278 0.36823 0.26162 1.00000
Sr16 Sr 0.24885 0.52519 0.92603 1.00000
Sr17 Sr 0.79077 0.53510 0.32740 1.00000
Sr18 Sr 0.77100 0.31754 0.85211 1.00000
Sr19 Sr 0.79077 0.96490 0.82740 1.00000
Sr20 Sr 0.75115 0.02519 0.57397 1.00000
Al1 Al 0.27151 0.73194 0.31011 1.00000
Al2 Al 0.72849 0.23194 0.18989 1.00000
Al3 Al 0.27151 0.76806 0.81011 1.00000
Al4 Al 0.72849 0.26806 0.68989 1.00000
Pt1 Pt 0.27545 0.28294 0.43284 1.00000
Pt2 Pt 0.76816 0.79277 0.42849 1.00000
Pt3 Pt 0.72455 0.78294 0.06716 1.00000
Pt4 Pt 0.23184 0.20723 0.57151 1.00000
Pt5 Pt 0.23184 0.29277 0.07151 1.00000
Pt6 Pt 0.72455 0.71706 0.56716 1.00000
Pt7 Pt 0.27545 0.21706 0.93284 1.00000
Pt8 Pt 0.76816 0.70723 0.92849 1.00000
O1 O 0.75318 0.88411 0.97452 1.00000
O2 O 0.91485 0.24664 0.11654 1.00000
O3 O 0.20846 0.58953 0.26895 1.00000
O4 O 0.03266 0.33076 0.98384 1.00000
O5 O 0.75716 0.35450 0.24971 1.00000
O6 O 0.08515 0.74664 0.38346 1.00000
O7 O 0.57711 0.76348 0.84133 1.00000
O8 O 0.02414 0.11601 0.88874 1.00000
O9 O 0.96734 0.83076 0.51616 1.00000
O10 O 0.49896 0.67566 0.99989 1.00000
O11 O 0.20846 0.91047 0.76895 1.00000
O12 O 0.79154 0.41047 0.73105 1.00000
O13 O 0.24682 0.11589 0.02548 1.00000
O14 O 0.77674 0.53396 0.89160 1.00000
O15 O 0.96734 0.66924 0.01616 1.00000
O16 O 0.75318 0.61589 0.47452 1.00000
O17 O 0.57711 0.73652 0.34133 1.00000
O18 O 0.97586 0.61601 0.61126 1.00000
O19 O 0.52709 0.39045 0.39465 1.00000
O20 O 0.47291 0.89045 0.10535 1.00000
O21 O 0.75716 0.14550 0.74971 1.00000
O22 O 0.22326 0.46604 0.10840 1.00000
O23 O 0.28645 0.32958 0.84792 1.00000
O24 O 0.47291 0.60955 0.60535 1.00000
O25 O 0.03266 0.16924 0.48384 1.00000
O26 O 0.77674 0.96604 0.39160 1.00000
O27 O 0.24682 0.38411 0.52548 1.00000
O28 O 0.22326 0.03396 0.60840 1.00000
O29 O 0.28645 0.17042 0.34792 1.00000
O30 O 0.50104 0.17566 0.50011 1.00000
O31 O 0.71355 0.67042 0.15208 1.00000
O32 O 0.71355 0.82958 0.65208 1.00000
O33 O 0.52709 0.10955 0.89465 1.00000
O34 O 0.42289 0.23652 0.15867 1.00000
O35 O 0.24284 0.64550 0.75029 1.00000
O36 O 0.91485 0.25336 0.61654 1.00000
O37 O 0.79154 0.08953 0.23105 1.00000
O38 O 0.50104 0.32434 0.00011 1.00000
O39 O 0.24284 0.85450 0.25029 1.00000
O40 O 0.97586 0.88399 0.11126 1.00000
O41 O 0.49896 0.82434 0.49989 1.00000
O42 O 0.02414 0.38399 0.38874 1.00000
O43 O 0.08515 0.75336 0.88346 1.00000
O44 O 0.42289 0.26348 0.65867 1.00000
