Sr10Tm5Pd(Pt2O15)2
Alexandria ALEXAlex-ID: agm011113530 · Space group: C2/m (#12)
Basic Information
Formula
Sr10Tm5Pd(Pt2O15)2
Alex-ID
agm011113530
Elements
5
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
696.64
ų
Cell a
5.8380
Å
Cell b
5.8380
Å
Cell c
23.8902
Å
α angle
83.75
°
β angle
96.25
°
γ angle
120.41
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr10Tm5Pd(Pt2O15)2
Sr
10.00 · 20.0%
Tm
5.00 · 10.0%
Pd
1.00 · 2.0%
Pt
4.00 · 8.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-2.6772
eV/atom
Corrected total energy
-351.4040
eV
Raw total energy
-330.3353
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
36.8499
Total magnetisation
3.9083
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
Sr4PdO6 Tm2Pd2O7 Sr2TmPtO6 SrO4 Tm2O3
Computed at
2024-12-05 22:48:05
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: agm011113530).
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 agm011113530
data_agm011113530
_cell_length_a 5.83796
_cell_length_b 5.83796
_cell_length_c 23.89017
_cell_angle_alpha 83.75485
_cell_angle_beta 96.24515
_cell_angle_gamma 120.41407
_cell_volume 696.63607
_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 0.54425 0.45575 0.64527 1.00000
Sr2 Sr 0.94473 0.05527 0.84888 1.00000
Sr3 Sr 0.34466 0.65534 0.04865 1.00000
Sr4 Sr 0.74442 0.25558 0.24919 1.00000
Sr5 Sr 0.14495 0.85505 0.45098 1.00000
Sr6 Sr 0.25558 0.74442 0.75081 1.00000
Sr7 Sr 0.65534 0.34466 0.95135 1.00000
Sr8 Sr 0.05527 0.94473 0.15112 1.00000
Sr9 Sr 0.45575 0.54425 0.35473 1.00000
Sr10 Sr 0.85505 0.14495 0.54902 1.00000
Tm1 Tm 0.59973 0.40027 0.79967 1.00000
Tm2 Tm 0.00000 0.00000 0.00000 1.00000
Tm3 Tm 0.40027 0.59973 0.20033 1.00000
Tm4 Tm 0.80052 0.19948 0.40089 1.00000
Tm5 Tm 0.19948 0.80052 0.59911 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pt1 Pt 0.89959 0.10041 0.70032 1.00000
Pt2 Pt 0.30003 0.69997 0.89989 1.00000
Pt3 Pt 0.69997 0.30003 0.10011 1.00000
Pt4 Pt 0.10041 0.89959 0.29968 1.00000
O1 O 0.72644 0.27356 0.73230 1.00000
O2 O 0.12754 0.87246 0.93271 1.00000
O3 O 0.52710 0.47290 0.13253 1.00000
O4 O 0.92762 0.07238 0.33165 1.00000
O5 O 0.32771 0.67229 0.53382 1.00000
O6 O 0.72934 0.79031 0.75647 1.00000
O7 O 0.12932 0.38797 0.95570 1.00000
O8 O 0.52926 0.98786 0.15582 1.00000
O9 O 0.92911 0.58815 0.35470 1.00000
O10 O 0.32832 0.18633 0.55618 1.00000
O11 O 0.07238 0.92762 0.66835 1.00000
O12 O 0.47290 0.52710 0.86747 1.00000
O13 O 0.87246 0.12754 0.06729 1.00000
O14 O 0.27356 0.72644 0.26770 1.00000
O15 O 0.67229 0.32771 0.46618 1.00000
O16 O 0.07089 0.41185 0.64530 1.00000
O17 O 0.47074 0.01214 0.84418 1.00000
O18 O 0.87068 0.61203 0.04430 1.00000
O19 O 0.27066 0.20969 0.24353 1.00000
O20 O 0.67168 0.81367 0.44382 1.00000
O21 O 0.98786 0.52926 0.84418 1.00000
O22 O 0.38797 0.12932 0.04430 1.00000
O23 O 0.79031 0.72934 0.24353 1.00000
O24 O 0.18633 0.32832 0.44382 1.00000
O25 O 0.58815 0.92911 0.64530 1.00000
O26 O 0.81367 0.67168 0.55618 1.00000
O27 O 0.20969 0.27066 0.75647 1.00000
O28 O 0.61203 0.87068 0.95570 1.00000
O29 O 0.01214 0.47074 0.15582 1.00000
O30 O 0.41185 0.07089 0.35470 1.00000
