material

PdO2

ID:

mp-752735

DOI:

10.17188/1288798


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
Non-magnetic
Formation Energy / Atom
-0.512 eV

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

Energy Above Hull / Atom
0.231 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
7.24 g/cm3

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

Decomposes To
PdO2
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.000 227.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.005 176.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.005 306.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 43.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.006 306.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.010 75.8
InSb (mp-20012) <1 1 1> <1 1 1> 0.015 306.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.016 107.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.019 126.3
Au (mp-81) <1 0 0> <1 0 0> 0.020 227.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.024 306.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.029 176.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.036 227.3
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.037 218.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.037 176.8
C (mp-66) <1 1 1> <1 0 0> 0.039 176.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.045 262.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.048 126.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.053 107.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.054 328.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.055 285.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.057 285.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.067 107.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.069 71.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.073 321.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.079 131.2
Ag (mp-124) <1 0 0> <1 0 0> 0.083 227.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.083 126.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.088 131.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.089 250.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.096 142.9
C (mp-66) <1 1 0> <1 1 0> 0.100 35.7
CdS (mp-672) <0 0 1> <1 0 0> 0.107 75.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.109 131.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.109 328.4
C (mp-66) <1 0 0> <1 0 0> 0.112 25.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.113 107.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.116 142.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.117 142.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.118 202.1
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.123 285.8
BN (mp-984) <0 0 1> <1 0 0> 0.127 176.8
Ge (mp-32) <1 1 1> <1 1 1> 0.134 175.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.140 285.8
Ge (mp-32) <1 1 0> <1 1 0> 0.140 142.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.143 250.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.145 175.0
LiF (mp-1138) <1 1 1> <1 1 0> 0.156 142.9
Mg (mp-153) <0 0 1> <1 0 0> 0.159 202.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.164 126.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
351 141 141 0 0 0
141 351 141 0 0 0
141 141 351 0 0 0
0 0 0 -2 0 0
0 0 0 0 -2 0
0 0 0 0 0 -2
Compliance Tensor Sij (10-12Pa-1)
3.7 -1.1 -1.1 0 0 0
-1.1 3.7 -1.1 0 0 0
-1.1 -1.1 3.7 0 0 0
0 0 0 -636.9 0 0
0 0 0 0 -636.9 0
0 0 0 0 0 -636.9
Shear Modulus GV
41 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
-82.60
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
29
U Values
--
Pseudopotentials
VASP PAW: Pd O
Final Energy/Atom
-5.0589 eV
Corrected Energy
-16.5811 eV
-16.5811 eV = -15.1766 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)