material

Rb2H6Pt

ID:

mp-643101

DOI:

10.17188/1280264


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
-0.486 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
3.89 g/cm3

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

Decomposes To
Stable
Band Gap
4.064 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 ↑ ↓

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%)

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]
Ni (mp-23) <1 1 0> <1 1 0> 0.000 104.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 295.7
Ag (mp-124) <1 0 0> <1 0 0> 0.002 295.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.004 295.7
Al (mp-134) <1 1 0> <1 1 0> 0.004 209.1
Al (mp-134) <1 0 0> <1 0 0> 0.004 147.9
Ge (mp-32) <1 0 0> <1 0 0> 0.010 295.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.010 147.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.011 209.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.011 147.9
Si (mp-149) <1 0 0> <1 0 0> 0.011 147.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.014 104.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.016 295.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.017 209.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.017 295.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.020 209.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.020 147.9
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.020 128.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.020 104.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.020 73.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.027 221.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.028 209.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.034 128.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.034 104.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.034 73.9
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.049 147.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.055 104.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.055 73.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.056 147.9
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.057 209.1
C (mp-66) <1 1 1> <1 0 0> 0.058 221.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.058 221.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.062 295.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.065 221.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.072 221.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.074 147.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.077 221.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.096 295.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.098 295.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.100 104.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.100 73.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.105 295.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.107 104.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.107 73.9
Au (mp-81) <1 0 0> <1 1 0> 0.135 104.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.140 295.7
InP (mp-20351) <1 1 0> <1 1 0> 0.142 104.6
InP (mp-20351) <1 0 0> <1 0 0> 0.142 73.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.173 104.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.173 73.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 9 9 0 0 0
9 23 9 0 0 0
9 9 23 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
55.3 -15.5 -15.5 0 0 0
-15.5 55.3 -15.5 0 0 0
-15.5 -15.5 55.3 0 0 0
0 0 0 142.4 0 0
0 0 0 0 142.4 0
0 0 0 0 0 142.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgH6Ir (mp-866640) 0.6551 0.000 4
Tl2SiF6 (mp-5033) 0.2042 0.000 3
Rb2SiF6 (mp-10492) 0.2350 0.000 3
Cs2GeF6 (mp-8217) 0.2519 0.000 3
Cs2NiF6 (mp-689925) 0.2510 0.000 3
Cs2SiF6 (mp-4047) 0.0726 0.000 3
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: Rb_sv H Pt
Final Energy/Atom
-3.5343 eV
Corrected Energy
-31.8088 eV
-31.8088 eV = -31.8088 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)