material

As2PdO6

ID:

mp-6915

DOI:

10.17188/1284634


Tags: Palladium (II) metaarsenate (V)

Material Details

Final Magnetic Moment
2.000 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
-1.389 eV

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

Energy Above Hull / Atom
0.015 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
5.87 g/cm3

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

Decomposes To
As2O5 + PdO
Band Gap
0.000 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 273.4
C (mp-48) <0 0 1> <0 0 1> 0.006 21.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.008 273.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.010 84.1
SiC (mp-7631) <1 1 1> <1 0 0> 0.010 163.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.011 350.3
Cu (mp-30) <1 1 1> <0 0 1> 0.026 273.4
GaN (mp-804) <0 0 1> <0 0 1> 0.029 63.1
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.041 94.3
Al (mp-134) <1 1 1> <0 0 1> 0.046 84.1
AlN (mp-661) <1 0 1> <1 1 0> 0.048 161.8
Au (mp-81) <1 1 1> <0 0 1> 0.050 273.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.053 251.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.053 116.8
Mg (mp-153) <1 1 1> <0 0 1> 0.060 210.3
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.072 345.7
C (mp-48) <1 0 0> <1 0 0> 0.075 116.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.076 336.5
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.081 283.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.090 63.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.096 283.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.098 350.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.101 202.2
Ni (mp-23) <1 1 0> <1 0 0> 0.101 70.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.106 186.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.112 186.8
C (mp-48) <1 1 1> <1 1 1> 0.112 136.8
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.127 220.0
Ag (mp-124) <1 1 1> <0 0 1> 0.134 273.4
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.141 256.9
Ni (mp-23) <1 1 1> <0 0 1> 0.144 21.0
CdS (mp-672) <1 1 0> <1 0 1> 0.156 251.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.156 350.3
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.158 210.2
TiO2 (mp-390) <0 0 1> <1 1 1> 0.168 227.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.168 231.3
InP (mp-20351) <1 1 0> <1 1 0> 0.168 202.2
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.169 161.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.170 70.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.173 314.3
C (mp-48) <1 0 1> <1 0 1> 0.176 157.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.177 186.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.187 345.7
Te2W (mp-22693) <0 0 1> <1 0 1> 0.188 220.0
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.195 283.1
GaN (mp-804) <1 0 0> <1 1 1> 0.199 136.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.203 202.2
CdS (mp-672) <1 1 1> <1 0 0> 0.203 210.2
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.211 202.2
BN (mp-984) <1 0 0> <1 0 0> 0.217 116.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
322 135 73 0 -11 0
135 322 73 0 11 0
73 73 166 0 0 0
0 0 0 55 0 11
-11 11 0 0 55 0
0 0 0 11 0 93
Compliance Tensor Sij (10-12Pa-1)
4 -1.5 -1.1 0 1.1 0
-1.5 4 -1.1 0 -1.1 0
-1.1 -1.1 7 0 0 0
0 0 0 18.7 0 -2.2
1.1 -1.1 0 0 18.7 0
0 0 0 -2.2 0 11
Shear Modulus GV
76 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
34
U Values
--
Pseudopotentials
VASP PAW: O As Pd
Final Energy/Atom
-5.8208 eV
Corrected Energy
-56.6008 eV
-56.6008 eV = -52.3871 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 245119

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)