material

Rb2Pt3S4

ID:

mp-4030

DOI:

10.17188/1207779


Tags: Dirubidium triplatinum sulfide

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
-1.006 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
6.15 g/cm3

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

Decomposes To
Stable
Band Gap
1.451 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
Fmmm [69]
Hall
-F 2 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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]
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.016 184.9
SiC (mp-11714) <1 0 1> <0 1 1> 0.019 225.0
ZnO (mp-2133) <1 1 1> <0 0 1> 0.026 286.7
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.030 215.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.030 215.0
GaN (mp-804) <1 0 1> <1 1 0> 0.030 170.5
ZnO (mp-2133) <0 0 1> <0 1 1> 0.043 112.5
GaN (mp-804) <0 0 1> <0 0 1> 0.047 71.7
CdS (mp-672) <0 0 1> <0 0 1> 0.048 215.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.051 215.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.052 215.0
TePb (mp-19717) <1 0 0> <0 1 0> 0.053 86.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.055 215.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.055 215.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.056 173.4
WS2 (mp-224) <1 0 0> <1 1 1> 0.059 184.9
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.063 260.1
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.065 173.4
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.065 86.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.079 215.0
Mg (mp-153) <1 0 1> <1 1 0> 0.080 170.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.085 286.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.094 71.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.098 286.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.101 143.4
AlN (mp-661) <1 1 0> <1 0 1> 0.102 163.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.114 215.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.125 143.4
CdS (mp-672) <1 0 0> <1 1 0> 0.133 170.5
KCl (mp-23193) <1 1 0> <0 1 0> 0.152 173.4
CdTe (mp-406) <1 0 0> <0 1 0> 0.169 86.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.171 215.0
LiF (mp-1138) <1 1 0> <0 1 0> 0.174 260.1
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.177 260.1
InSb (mp-20012) <1 0 0> <0 1 0> 0.181 86.7
Cu (mp-30) <1 0 0> <1 1 0> 0.182 170.5
PbSe (mp-2201) <1 1 0> <1 0 1> 0.191 163.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.196 146.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.198 86.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.204 163.3
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.213 163.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.216 163.3
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.238 260.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.238 146.8
Te2W (mp-22693) <0 0 1> <0 1 1> 0.252 112.5
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.262 225.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.265 163.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.267 215.0
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.268 143.4
C (mp-66) <1 1 0> <1 0 1> 0.272 163.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 10 39 0 0 0
10 16 7 0 0 0
39 7 60 0 0 0
0 0 0 6 0 0
0 0 0 0 8 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
29.5 -10.7 -18.2 0 0 0
-10.7 69.2 -1.1 0 0 0
-18.2 -1.1 28.8 0 0 0
0 0 0 164.6 0 0
0 0 0 0 118.2 0
0 0 0 0 0 334.1
Shear Modulus GV
9 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
3.25
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.04 -0.00 -0.00
-0.00 4.08 -0.00
-0.00 -0.00 7.04
Dielectric Tensor εij (total)
12.11 -0.00 -0.00
-0.00 9.46 -0.00
-0.00 -0.00 12.09
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.05
Polycrystalline dielectric constant εpoly
(total)
11.22
Refractive Index n
2.46
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2Pd3S4 (mp-9910) 0.3505 0.000 3
Cs2Pt3S4 (mp-13992) 0.3082 0.000 3
Cs2Pt3Se4 (mp-14338) 0.2461 0.000 3
Rb2Pd3Se4 (mp-14340) 0.3848 0.000 3
Rb2Pd3S4 (mp-11695) 0.3571 0.002 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: S Rb_sv Pt
Final Energy/Atom
-4.7906 eV
Corrected Energy
-45.7693 eV
-45.7693 eV = -43.1155 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26267
Submitted by
User remarks:
  • Dirubidium triplatinum sulfide

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)