material

Ba2PdO3

ID:

mp-29352

DOI:

10.17188/1203703


Tags: Dibarium palladate

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.290 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
6.52 g/cm3

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

Decomposes To
Stable
Band Gap
0.018 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ag (mp-124) <1 1 1> <0 1 0> 0.006 210.4
Au (mp-81) <1 1 1> <0 1 0> 0.008 210.4
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.013 146.1
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 0.015 220.2
Ag (mp-124) <1 1 0> <0 0 1> 0.018 48.7
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.019 210.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.027 230.5
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.030 259.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.030 129.9
WS2 (mp-224) <0 0 1> <0 1 1> 0.032 275.3
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.033 275.3
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.033 308.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.046 259.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.046 275.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.048 230.5
GaAs (mp-2534) <1 0 0> <1 1 0> 0.054 230.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.054 308.4
Si (mp-149) <1 0 0> <0 1 0> 0.055 210.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.057 210.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.058 233.3
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.063 76.8
Au (mp-81) <1 1 0> <0 0 1> 0.063 48.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.065 129.9
KCl (mp-23193) <1 1 1> <0 1 0> 0.065 210.4
Au (mp-81) <1 0 0> <1 0 1> 0.071 175.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.071 210.4
SiC (mp-11714) <1 1 0> <0 0 1> 0.075 162.3
Mg (mp-153) <0 0 1> <0 1 1> 0.075 275.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.076 259.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.076 230.5
C (mp-66) <1 1 0> <0 0 1> 0.077 146.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.081 259.7
Te2W (mp-22693) <0 1 1> <1 1 1> 0.081 235.6
GaTe (mp-542812) <1 0 1> <0 0 1> 0.082 97.4
Ge (mp-32) <1 0 0> <1 1 0> 0.082 230.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.083 259.7
Si (mp-149) <1 1 1> <0 0 1> 0.083 259.7
Cu (mp-30) <1 1 0> <0 0 1> 0.092 146.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.094 275.9
C (mp-66) <1 0 0> <1 0 0> 0.094 280.1
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.100 112.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.102 275.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.104 324.6
GaP (mp-2490) <1 0 0> <0 1 0> 0.112 210.4
Ag (mp-124) <1 0 0> <1 0 1> 0.116 175.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.117 230.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.122 243.5
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.123 220.2
BN (mp-984) <1 0 0> <0 0 1> 0.126 97.4
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.129 146.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 44 47 0 0 0
44 171 56 0 0 0
47 56 122 0 0 0
0 0 0 33 0 0
0 0 0 0 37 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.9 -1.7 0 0 0
-0.9 7 -2.9 0 0 0
-1.7 -2.9 10.2 0 0 0
0 0 0 30.4 0 0
0 0 0 0 26.7 0
0 0 0 0 0 22.8
Shear Modulus GV
46 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: O Pd Ba_sv
Final Energy/Atom
-5.9113 eV
Corrected Energy
-37.5749 eV
-37.5749 eV = -35.4680 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202812

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)