material

Bi2Pt2O7

ID:

mp-23341

DOI:

10.17188/1199441


Tags: High pressure experimental phase Dibismuth(V) diplatinate Dibismuth diplatinate(IV)

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
-1.344 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
10.46 g/cm3

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

Decomposes To
Stable
Band Gap
0.788 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

Band Structure

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

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
TePb (mp-19717) <1 0 0> <1 0 0> 221.9
Ag (mp-124) <1 0 0> <1 0 0> 221.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 111.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 156.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 221.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 221.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 111.0
PbS (mp-21276) <1 1 0> <1 1 0> 156.9
Ni (mp-23) <1 0 0> <1 0 0> 111.0
Ni (mp-23) <1 1 1> <1 1 1> 192.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 111.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 156.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 156.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 111.0
Cu (mp-30) <1 0 0> <1 1 0> 156.9
Cu (mp-30) <1 1 0> <1 0 0> 111.0
GaTe (mp-542812) <1 0 0> <1 0 0> 221.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 111.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 192.2
CdTe (mp-406) <1 0 0> <1 0 0> 221.9
SiC (mp-7631) <1 1 0> <1 1 0> 156.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 192.2
PbS (mp-21276) <1 1 1> <1 1 1> 192.2
Ni (mp-23) <1 1 0> <1 1 0> 156.9
InSb (mp-20012) <1 0 0> <1 0 0> 221.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 111.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 192.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 111.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 111.0
TiO2 (mp-390) <1 0 1> <1 1 0> 156.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-571 -712 -712 0 0 0
-712 -571 -712 0 0 0
-712 -712 -571 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
4.6 -2.5 -2.5 0 0 0
-2.5 4.6 -2.5 0 0 0
-2.5 -2.5 4.6 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Shear Modulus GV
78 GPa
Bulk Modulus KV
-665 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
-665 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
-665 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.56

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn2Hg2OF6 (mp-17972) 0.2427 0.000 4
Ni2Hg2SF6 (mp-559259) 0.4336 0.000 4
Ca2Ta2O6F (mp-14560) 0.0637 0.075 4
Ni2Hg2OF6 (mp-540834) 0.3224 0.000 4
Mn2Hg2SF6 (mp-556900) 0.2328 0.000 4
La2Pt2O7 (mp-755026) 0.0077 0.000 3
La2Zr2O7 (mp-4974) 0.0038 0.000 3
Pr2Sn2O7 (mp-4394) 0.0083 0.000 3
Er2V2O7 (mp-566468) 0.0094 0.007 3
Nd2Mo2O7 (mp-33803) 0.0075 0.045 3
GdTi2CdO6F (mp-695048) 0.3046 0.142 5
YTi2CdO6F (mp-686765) 0.3554 0.141 5
NdTi2CdO6F (mp-677732) 0.2996 0.151 5
YbTi2CdO6F (mp-677010) 0.2264 0.121 5
EuTi2CdO6F (mp-684730) 0.2641 0.110 5
NaNdTiNbO6F (mp-43134) 0.5587 0.037 6
NaPrTiNbO6F (mp-42897) 0.5718 0.036 6
YbNaTiNbO6F (mp-684861) 0.4769 0.066 6
NaCeTiNbO6F (mp-43055) 0.5450 0.029 6
EuNaTiNbO6F (mp-43048) 0.4627 0.012 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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Pt Bi
Final Energy/Atom
-5.8482 eV
Corrected Energy
-138.4916 eV
-138.4916 eV = -128.6595 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202346
  • 161104
Submitted by
User remarks:
  • High pressure experimental phase
  • Dibismuth(V) diplatinate

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)