material

Sr2PdO3

ID:

mp-4359

DOI:

10.17188/1208095


Tags: Distrontium palladium oxide Distrontium palladate

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.395 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.85 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.276 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 16536 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <1 1 0> <0 0 1> 0.003 217.5
C (mp-66) <1 1 0> <0 0 1> 0.005 72.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.009 217.5
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.014 217.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.015 217.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.015 232.0
Al (mp-134) <1 1 0> <0 0 1> 0.017 116.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.021 217.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.021 217.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.026 209.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.026 217.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.035 232.0
C (mp-48) <1 1 0> <0 0 1> 0.039 232.0
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.039 217.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.039 232.0
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.040 261.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.041 232.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.042 217.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.051 116.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.053 188.5
Ge (mp-32) <1 0 0> <0 0 1> 0.055 232.0
SiC (mp-7631) <1 1 1> <0 0 1> 0.055 246.5
KP(HO2)2 (mp-23959) <1 0 1> <0 1 0> 0.056 138.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.064 58.0
KP(HO2)2 (mp-23959) <1 1 0> <0 1 0> 0.067 138.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.073 279.1
Ge (mp-32) <1 1 0> <0 0 1> 0.086 232.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.088 232.0
BN (mp-984) <1 1 0> <0 0 1> 0.092 232.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.095 209.3
Si (mp-149) <1 1 0> <1 1 0> 0.100 209.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.101 69.8
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.105 339.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.114 279.1
KCl (mp-23193) <1 1 0> <0 1 0> 0.117 231.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.118 261.0
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.125 104.5
Al (mp-134) <1 0 0> <0 0 1> 0.127 116.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.128 209.3
GaN (mp-804) <0 0 1> <0 1 0> 0.129 231.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.133 348.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.135 232.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.142 188.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.150 217.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.152 275.5
Ag (mp-124) <1 1 1> <0 0 1> 0.152 362.5
Ge (mp-32) <1 1 1> <0 0 1> 0.153 58.0
C (mp-48) <1 0 1> <1 0 1> 0.154 217.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.155 116.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.157 139.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
265 55 34 0 0 0
55 232 49 0 0 0
34 49 130 0 0 0
0 0 0 39 0 0
0 0 0 0 33 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
4 -0.8 -0.7 0 0 0
-0.8 4.8 -1.6 0 0 0
-0.7 -1.6 8.5 0 0 0
0 0 0 25.7 0 0
0 0 0 0 30.2 0
0 0 0 0 0 15.3
Shear Modulus GV
60 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.72 0.00 -0.00
0.00 5.65 -0.00
-0.00 -0.00 4.70
Dielectric Tensor εij (total)
17.88 0.00 -0.00
0.00 16.18 -0.00
-0.00 -0.00 14.06
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.69
Polycrystalline dielectric constant εpoly
(total)
16.04
Refractive Index n
2.39
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2CuO3 (mp-5869) 0.1333 0.002 3
Th2MnN3 (mp-3923) 0.1157 0.000 3
Ce2MnN3 (mp-1077557) 0.1032 0.000 3
Sr2FeO3 (mp-1071505) 0.1387 0.000 3
Ce2MnN3 (mp-10068) 0.0989 0.000 3
Ba4AgAuO6 (mp-556896) 0.5736 0.000 4
KSmPdO3 (mp-557232) 0.6961 0.024 4
KNdPdO3 (mp-558831) 0.6598 0.016 4
KLaPdO3 (mp-556475) 0.6206 0.009 4
KPrPdO3 (mp-560569) 0.6396 0.008 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Pd O
Final Energy/Atom
-5.9522 eV
Corrected Energy
-37.7742 eV
Uncorrected energy = -35.7132 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -37.7742 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95214
  • 31961
  • 16536
Submitted by
User remarks:
  • Distrontium palladate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)