material

KPt2S3
ID:

mp-30533
DOI:

10.17188/1204932

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
6.03 g/cm3

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

Decomposes To
Stable
Band Gap
1.347 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 40062 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.

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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]
BN (mp-984) <0 0 1> <0 0 1> 0.003 312.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 178.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.005 267.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.014 178.5
AlN (mp-661) <1 0 0> <0 0 1> 0.025 312.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.026 133.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.029 178.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.035 133.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.039 133.9
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.040 139.7
Cu (mp-30) <1 1 0> <1 0 1> 0.042 146.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.045 312.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.047 312.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.056 139.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.057 223.2
Mg (mp-153) <0 0 1> <0 0 1> 0.060 312.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.066 312.4
AlN (mp-661) <0 0 1> <0 0 1> 0.075 133.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.078 312.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.081 267.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.083 139.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.085 312.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.096 223.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.113 312.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.114 312.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.130 312.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.131 44.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.161 44.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.165 312.4
C (mp-66) <1 0 0> <0 0 1> 0.176 312.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.204 223.2
Te2W (mp-22693) <1 1 1> <0 0 1> 0.212 223.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.222 223.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.228 312.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.230 44.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.230 267.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.249 139.7
GaSb (mp-1156) <1 1 0> <0 0 1> 0.262 223.2
GaN (mp-804) <1 1 1> <0 0 1> 0.266 312.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.266 312.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.267 267.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.294 312.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.298 223.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.321 223.2
Ni (mp-23) <1 1 0> <1 0 0> 0.336 139.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.376 178.5
Al (mp-134) <1 1 0> <1 0 0> 0.402 139.7
CdS (mp-672) <0 0 1> <0 0 1> 0.406 44.6
Ni (mp-23) <1 0 0> <1 0 1> 0.407 146.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.430 223.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
90 29 15 -1 0 0
29 90 15 1 0 0
15 15 32 0 0 0
-1 1 0 6 0 0
0 0 0 0 6 -1
0 0 0 0 -1 30
Compliance Tensor Sij (10-12Pa-1)
13 -3.6 -4.4 3.8 0 0
-3.6 13 -4.4 -3.8 0 0
-4.4 -4.4 35 0 0 0
3.8 -3.8 0 173.7 0 0
0 0 0 0 173.7 7.5
0 0 0 0 7.5 33.2
Shear Modulus GV
19 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
4.26
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
10.36 -0.00 -0.00
-0.00 10.36 0.00
-0.00 0.00 3.76
Dielectric Tensor εij (total)
14.92 -0.00 -0.00
-0.00 14.92 0.00
-0.00 0.00 5.95
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
8.16
Polycrystalline dielectric constant εpoly
(total)
11.93
Refractive Index n
2.86
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlPt2S3 (mp-9272) 0.4902 0.000 3
NaPt2Se3 (mp-28987) 0.5838 0.000 3
CsPt2Se3 (mp-573316) 0.3175 0.000 3
RbPt2Se3 (mp-14797) 0.1393 0.000 3
KPt2Se3 (mp-14796) 0.2123 0.000 3
LiCoOF2 (mp-850916) 0.6463 0.301 4
LiV2O2F3 (mp-765853) 0.6686 0.066 4
Li3Nb4ZnO12 (mp-756376) 0.6547 0.038 4
LiFe2O2F3 (mp-774121) 0.6574 0.068 4
Li3Mn(SbO3)4 (mp-771739) 0.6773 0.064 4
Ti3O5 (mp-8057) 0.7099 0.014 2
Ta3N5 (mp-27488) 0.7016 0.000 2
Nb3N5 (mp-754556) 0.6980 0.018 2
Ti3O5 (mp-556480) 0.7302 0.009 2
Nb3S5 (mp-32983) 0.6946 0.000 2
Li4ZrNb(TeO6)2 (mp-756177) 0.7421 0.058 5
Li4Fe2TeWO12 (mp-768021) 0.6810 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.6785 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6713 0.054 5
Li4TiMn(WO6)2 (mp-770980) 0.7420 0.031 5
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: K_sv Pt S
Final Energy/Atom
-4.9512 eV
Corrected Energy
-62.4321 eV
Uncorrected energy = -59.4141 eV Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV Corrected energy = -62.4321 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 40062
Submitted by
User remarks:
  • Dipotassium triplatinum platinum(IV) sulfide - alpha

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)