Ba17Y16Zn8Pt4O57
Alexandria ALEXAlex-ID: agm005283774 · Space group: I4/m (#87)
Basic Information
Formula
Ba17Y16Zn8Pt4O57
Alex-ID
agm005283774
Elements
5
Sites
102
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,551.26
ų
Cell a
16.6377
Å
Cell b
16.6377
Å
Cell c
16.6377
Å
α angle
91.73
°
β angle
91.73
°
γ angle
160.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba17Y16Zn8Pt4O57
Ba
17.00 · 16.7%
Y
16.00 · 15.7%
Zn
8.00 · 7.8%
Pt
4.00 · 3.9%
O
57.00 · 55.9%
Energy & Stability
Energy above hull
0.0035
eV/atom
Formation energy
-2.9715
eV/atom
Corrected total energy
-756.3810
eV
Raw total energy
-716.3505
eV
Electronic Structure
Indirect band gap
2.1811
eV
Direct band gap
2.2265
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B8C16D17E57_0_spg87
Decomposition
Ba13Y8Zn4Pt4O37 BaZnO2 Y2O3
Computed at
2023-05-03 17:23:42.917316
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: agm005283774).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005283774
data_agm005283774
_cell_length_a 16.63767
_cell_length_b 16.63767
_cell_length_c 16.63767
_cell_angle_alpha 91.72797
_cell_angle_beta 91.72797
_cell_angle_gamma 159.99981
_cell_volume 1551.25939
_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 0.93228 0.44148 0.37376 1.00000
Ba2 Ba 0.88739 0.27701 0.16440 1.00000
Ba3 Ba 0.73240 0.18909 0.92149 1.00000
Ba4 Ba 0.27701 0.11261 0.38962 1.00000
Ba5 Ba 0.26760 0.81091 0.07851 1.00000
Ba6 Ba 0.81091 0.73240 0.54331 1.00000
Ba7 Ba 0.06772 0.55852 0.62624 1.00000
Ba8 Ba 0.65866 0.64900 0.30766 1.00000
Ba9 Ba 0.44148 0.06772 0.50920 1.00000
Ba10 Ba 0.18909 0.26760 0.45669 1.00000
Ba11 Ba 0.55852 0.93228 0.49080 1.00000
Ba12 Ba 0.11261 0.72299 0.83560 1.00000
Ba13 Ba 0.34134 0.35100 0.69234 1.00000
Ba14 Ba 0.72299 0.88739 0.61038 1.00000
Ba15 Ba 0.64900 0.34134 0.99034 1.00000
Ba16 Ba 0.35100 0.65866 0.00966 1.00000
Ba17 Ba 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.74952 0.50667 0.25619 1.00000
Y2 Y 0.67385 0.04935 0.72320 1.00000
Y3 Y 0.49333 0.74952 0.24285 1.00000
Y4 Y 0.51141 0.40027 0.91168 1.00000
Y5 Y 0.95065 0.67385 0.62449 1.00000
Y6 Y 0.25048 0.49333 0.74381 1.00000
Y7 Y 0.40027 0.48859 0.88886 1.00000
Y8 Y 0.17179 0.94741 0.11921 1.00000
Y9 Y 0.48859 0.59973 0.08832 1.00000
Y10 Y 0.50667 0.25048 0.75715 1.00000
Y11 Y 0.04935 0.32615 0.37551 1.00000
Y12 Y 0.05259 0.17179 0.22438 1.00000
Y13 Y 0.94741 0.82821 0.77562 1.00000
Y14 Y 0.59973 0.51141 0.11114 1.00000
Y15 Y 0.32615 0.95065 0.27680 1.00000
Y16 Y 0.82821 0.05259 0.88079 1.00000
Zn1 Zn 0.78698 0.37912 0.16610 1.00000
Zn2 Zn 0.62088 0.78698 0.40787 1.00000
Zn3 Zn 0.07586 0.86604 0.94190 1.00000
Zn4 Zn 0.13396 0.07586 0.20981 1.00000
Zn5 Zn 0.21302 0.62088 0.83390 1.00000
Zn6 Zn 0.92414 0.13396 0.05810 1.00000
Zn7 Zn 0.86604 0.92414 0.79019 1.00000
Zn8 Zn 0.37912 0.21302 0.59213 1.00000
Pt1 Pt 0.58327 0.14428 0.72755 1.00000
Pt2 Pt 0.85572 0.58327 0.43899 1.00000
Pt3 Pt 0.41673 0.85572 0.27245 1.00000
Pt4 Pt 0.14428 0.41673 0.56101 1.00000
O1 O 0.63184 0.39944 0.52087 1.00000
O2 O 0.24002 0.70097 0.94099 1.00000
O3 O 0.28066 0.92495 0.68991 1.00000
O4 O 0.59075 0.28066 0.35571 1.00000
O5 O 0.23101 0.39143 0.62244 1.00000
O6 O 0.92719 0.77919 0.20367 1.00000
O7 O 0.29903 0.24002 0.53905 1.00000
O8 O 0.11098 0.63184 0.23241 1.00000
O9 O 0.76899 0.60857 0.37756 1.00000
O10 O 0.68423 0.66030 0.84468 1.00000
O11 O 0.70097 0.75998 0.46095 1.00000
O12 O 0.49647 0.17717 0.17588 1.00000
O13 O 0.83992 0.84250 0.68242 1.00000
O14 O 0.40925 0.71934 0.64429 1.00000
O15 O 0.16045 0.31577 0.97607 1.00000
O16 O 0.82283 0.99871 0.31931 1.00000
O17 O 0.72352 0.92719 0.14800 1.00000
O18 O 0.39944 0.87857 0.76759 1.00000
O19 O 0.05516 0.43548 0.49063 1.00000
O20 O 0.12143 0.88902 0.52087 1.00000
O21 O 0.23504 0.59075 0.31009 1.00000
O22 O 0.18438 0.16045 0.84468 1.00000
O23 O 0.87857 0.11098 0.47913 1.00000
O24 O 0.27648 0.07281 0.85200 1.00000
O25 O 0.39143 0.76899 0.16042 1.00000
O26 O 0.50353 0.82283 0.82412 1.00000
O27 O 0.42448 0.27648 0.20367 1.00000
O28 O 0.99871 0.67940 0.17588 1.00000
O29 O 0.84250 0.16008 0.00258 1.00000
O30 O 0.92495 0.23504 0.64429 1.00000
O31 O 0.32060 0.49647 0.31931 1.00000
O32 O 0.94484 0.56452 0.50937 1.00000
O33 O 0.67940 0.50353 0.68069 1.00000
O34 O 0.07281 0.22081 0.79633 1.00000
O35 O 0.17717 0.00129 0.68069 1.00000
O36 O 0.66030 0.81562 0.97607 1.00000
O37 O 0.00129 0.32060 0.82412 1.00000
O38 O 0.43548 0.94484 0.38032 1.00000
O39 O 0.56452 0.05516 0.61968 1.00000
O40 O 0.76496 0.40925 0.68991 1.00000
O41 O 0.77919 0.57552 0.85200 1.00000
O42 O 0.88902 0.36816 0.76759 1.00000
O43 O 0.60857 0.23101 0.83958 1.00000
O44 O 0.07505 0.76496 0.35571 1.00000
O45 O 0.22081 0.42448 0.14800 1.00000
O46 O 0.31577 0.33970 0.15532 1.00000
O47 O 0.33970 0.18438 0.02393 1.00000
O48 O 0.50000 0.50000 0.00000 1.00000
O49 O 0.71934 0.07505 0.31009 1.00000
O50 O 0.81562 0.83955 0.15532 1.00000
O51 O 0.36816 0.60056 0.47913 1.00000
O52 O 0.75998 0.29903 0.05901 1.00000
O53 O 0.15750 0.83992 0.99742 1.00000
O54 O 0.83955 0.68423 0.02393 1.00000
O55 O 0.16008 0.15750 0.31758 1.00000
O56 O 0.60056 0.12143 0.23241 1.00000
O57 O 0.57552 0.72352 0.79633 1.00000
