material

Tl2Pt2O7

ID:

mp-13801

DOI:

10.17188/1189759


Tags: Dithallium(III) diplatinum(IV) oxide

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
NM
Formation Energy / Atom
-1.161 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
10.96 g/cm3

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

Decomposes To
Stable
Band Gap
0.865 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 22215 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.

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]
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 185.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 185.0
InP (mp-20351) <1 1 1> <1 1 1> 0.010 185.0
InP (mp-20351) <1 1 0> <1 1 0> 0.010 151.1
Mg (mp-153) <0 0 1> <1 1 1> 0.010 185.0
CdS (mp-672) <0 0 1> <1 1 1> 0.029 185.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.040 106.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.040 185.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.040 151.1
Al (mp-134) <1 0 0> <1 0 0> 0.042 213.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.062 213.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.100 213.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.112 185.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.112 185.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.112 151.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.126 106.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.219 185.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.365 106.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.619 213.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.676 213.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 114 114 0 0 0
114 278 114 0 0 0
114 114 278 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.4 -1.4 0 0 0
-1.4 4.7 -1.4 0 0 0
-1.4 -1.4 4.7 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Shear Modulus GV
83 GPa
Bulk Modulus KV
168 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.16 0.00 0.00
0.00 10.16 0.00
0.00 0.00 10.16
Dielectric Tensor εij (total)
17.47 0.00 0.00
0.00 17.47 0.00
0.00 0.00 17.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.16
Polycrystalline dielectric constant εpoly
(total)
17.47
Refractive Index n
3.19
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2Hf2O7 (mp-35249) 0.0023 0.000 3
Eu2Sn2O7 (mp-505306) 0.0003 0.000 3
Zr2Bi2O7 (mp-756175) 0.0024 0.057 3
Pr2Zr2O7 (mp-559426) 0.0039 0.000 3
Sm2Tc2O7 (mp-558131) 0.0031 0.004 3
Mn2Hg2SF6 (mp-600275) 0.3118 0.000 4
Zn2Hg2OF6 (mp-17972) 0.3034 0.000 4
Mn2Hg2SF6 (mp-556900) 0.2955 0.000 4
Ni2Hg2OF6 (mp-540834) 0.3847 0.000 4
Ca2Ta2O6F (mp-14560) 0.0147 0.076 4
GdTi2CdO6F (mp-695048) 0.3452 0.142 5
YTi2CdO6F (mp-686765) 0.4229 0.142 5
YbTi2CdO6F (mp-677010) 0.3017 0.121 5
NdTi2CdO6F (mp-677732) 0.3363 0.159 5
EuTi2CdO6F (mp-684730) 0.3125 0.359 5
NaYbTiNbO6F (mp-684861) 0.5750 0.065 6
NaPrTiNbO6F (mp-42897) 0.6216 0.035 6
NaEuTiNbO6F (mp-43048) 0.5346 0.019 6
NaCeTiNbO6F (mp-43055) 0.5982 0.028 6
NaNdTiNbO6F (mp-43134) 0.6213 0.038 6
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Tl_d Pt O
Final Energy/Atom
-5.3957 eV
Corrected Energy
-128.5379 eV
-128.5379 eV = -118.7059 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 22215
Submitted by
User remarks:
  • Dithallium(III) diplatinum(IV) oxide

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)