material

Rb2Pd3S4
ID:

mp-11695
DOI:

10.17188/1188287

Tags: Dirubidium tripalladium 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
-1.022 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
4.47 g/cm3

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

Decomposes To
Rb2Pd3S4
Band Gap
1.198 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

Electronic Structure

Band Structure and Density of States

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

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]
C (mp-66) <1 1 0> <1 0 1> 0.000 162.5
SiC (mp-7631) <1 1 0> <1 0 1> 0.000 162.5
InAs (mp-20305) <1 1 0> <1 0 1> 0.001 162.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.009 205.0
GaN (mp-804) <1 1 1> <0 0 1> 0.012 273.4
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> 0.014 136.7
Mg (mp-153) <1 1 1> <0 0 1> 0.014 273.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.015 263.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 273.4
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.021 162.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.023 162.5
KCl (mp-23193) <1 1 0> <0 1 0> 0.027 175.4
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 0.027 136.7
LiF (mp-1138) <1 1 0> <0 1 0> 0.034 263.1
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.040 162.5
AlN (mp-661) <1 1 0> <1 0 1> 0.043 162.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.050 136.7
CdS (mp-672) <1 0 0> <1 1 0> 0.051 171.6
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.064 263.1
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.070 111.2
Cu (mp-30) <1 1 0> <0 1 1> 0.087 111.2
AlN (mp-661) <0 0 1> <0 0 1> 0.087 68.3
Mg (mp-153) <1 0 1> <1 1 0> 0.087 171.6
Au (mp-81) <1 1 0> <0 1 1> 0.096 222.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.100 205.0
Ag (mp-124) <1 1 0> <0 1 1> 0.126 222.4
ZnO (mp-2133) <1 1 1> <0 1 1> 0.133 222.4
Ni (mp-23) <1 0 0> <1 0 0> 0.138 147.5
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.139 184.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.140 147.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.143 273.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.143 136.7
GaN (mp-804) <1 0 0> <0 0 1> 0.146 68.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.152 273.4
TiO2 (mp-390) <1 1 0> <0 0 1> 0.153 205.0
Te2W (mp-22693) <0 1 0> <1 0 1> 0.155 162.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.157 273.4
PbSe (mp-2201) <1 1 0> <0 1 1> 0.160 111.2
Te2W (mp-22693) <1 0 1> <0 0 1> 0.162 205.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.163 273.4
GaN (mp-804) <1 0 1> <1 1 0> 0.163 171.6
SiC (mp-11714) <1 0 1> <0 1 1> 0.179 222.4
GaSb (mp-1156) <1 1 0> <0 1 1> 0.183 111.2
Mg (mp-153) <1 0 0> <0 0 1> 0.189 68.3
BN (mp-984) <1 0 1> <0 0 1> 0.190 205.0
CdSe (mp-2691) <1 1 0> <0 1 1> 0.203 111.2
Cu (mp-30) <1 0 0> <0 1 1> 0.204 222.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.218 136.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.228 273.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.240 273.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
52 11 29 0 0 0
11 19 9 0 0 0
29 9 47 0 0 0
0 0 0 7 0 0
0 0 0 0 9 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
30.2 -8.9 -16.6 0 0 0
-8.9 60.8 -6.3 0 0 0
-16.6 -6.3 32.4 0 0 0
0 0 0 148.1 0 0
0 0 0 0 112.3 0
0 0 0 0 0 488.9
Shear Modulus GV
8 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
3.27
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.19 0.00 -0.00
0.00 7.25 0.00
-0.00 0.00 7.27
Dielectric Tensor εij (total)
12.01 0.00 -0.00
0.00 17.22 0.00
-0.00 0.00 13.27
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.23
Polycrystalline dielectric constant εpoly
(total)
14.17
Refractive Index n
2.69
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2Ni3Se4 (mp-18691) 0.2842 0.000 3
Cs2Pd3S4 (mp-510268) 0.2795 0.000 3
Cs2Pd3Se4 (mp-11694) 0.2034 0.000 3
Rb2Ni3S4 (mp-1079718) 0.2574 0.000 3
K2Ni3S4 (mp-17228) 0.2317 0.000 3
In2Te5 (mp-582549) 0.7079 0.001 2
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 Pd S
Final Energy/Atom
-4.5087 eV
Corrected Energy
-42.5906 eV
Uncorrected energy = -40.5786 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -42.5906 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 41886
Submitted by
User remarks:
  • Dirubidium tripalladium 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)