material

Cd(PtO2)3

ID:

mp-8212

DOI:

10.17188/1307968


Tags: Cadmium platinum diplatinum(IV) oxide High pressure experimental phase

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
-1.094 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
10.77 g/cm3

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

Decomposes To
Stable
Band Gap
0.226 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
Cmmm [65]
Hall
-C 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 0> <0 0 1> 0.013 151.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.020 334.5
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.032 166.1
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.043 257.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.044 151.0
SiC (mp-11714) <1 1 1> <1 1 0> 0.047 164.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.048 151.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.049 301.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.049 164.0
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.050 301.0
CdS (mp-672) <1 0 0> <1 1 1> 0.054 85.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.055 334.5
CdS (mp-672) <1 0 1> <0 1 0> 0.058 355.8
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.063 213.5
AlN (mp-661) <1 1 1> <0 1 0> 0.063 142.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.069 260.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.072 284.7
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.073 257.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.078 213.5
CdS (mp-672) <0 0 1> <0 1 0> 0.082 213.5
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.084 308.4
CdS (mp-672) <1 1 0> <0 0 1> 0.086 151.0
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.089 355.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.089 167.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.097 247.8
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.111 237.5
Si (mp-149) <1 0 0> <0 1 1> 0.117 237.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.119 334.5
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.125 213.5
AlN (mp-661) <0 0 1> <1 1 0> 0.125 205.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.135 308.4
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.140 328.0
CdTe (mp-406) <1 0 0> <0 1 0> 0.141 308.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.141 302.1
Cu (mp-30) <1 0 0> <0 1 1> 0.143 79.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.144 151.0
Al (mp-134) <1 0 0> <1 1 1> 0.147 257.8
C (mp-48) <1 0 1> <0 1 0> 0.156 118.6
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.164 284.7
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.164 158.3
C (mp-66) <1 1 1> <1 1 0> 0.166 328.0
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.173 301.0
MgO (mp-1265) <1 1 1> <1 0 1> 0.177 247.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.178 167.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.179 167.2
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.181 247.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.191 302.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.192 226.5
Te2W (mp-22693) <1 1 0> <0 0 1> 0.197 226.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.199 226.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
338 158 111 0 0 0
158 317 139 0 0 0
111 139 272 0 0 0
0 0 0 42 0 0
0 0 0 0 54 0
0 0 0 0 0 103
Compliance Tensor Sij (10-12Pa-1)
4 -1.6 -0.8 0 0 0
-1.6 4.7 -1.7 0 0 0
-0.8 -1.7 4.9 0 0 0
0 0 0 23.6 0 0
0 0 0 0 18.6 0
0 0 0 0 0 9.7
Shear Modulus GV
75 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn(PtO2)3 (mp-8207) 0.4235 0.000 3
AgSnO3 (mp-755834) 0.4063 0.090 3
Co(PtO2)3 (mp-560474) 0.5154 0.000 3
Mn(PtO2)3 (mp-18971) 0.3857 0.000 3
Mg(PtO2)3 (mp-8208) 0.4898 0.000 3
Ca2TaAgO6 (mvc-4204) 0.7352 0.052 4
Mg2TaAgO6 (mvc-4152) 0.7325 0.113 4
Ca2CuSbO6 (mvc-3984) 0.7303 0.075 4
Ca2AgSbO6 (mvc-3976) 0.7114 0.045 4
Mg2CuSbO6 (mvc-13647) 0.6767 0.104 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: O Cd Pt
Final Energy/Atom
-5.5423 eV
Corrected Energy
-59.6369 eV
-59.6369 eV = -55.4231 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35407
Submitted by
User remarks:
  • Cadmium platinum diplatinum(IV) oxide
  • High pressure experimental phase

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)