material

KAg2PS4

ID:

mp-12532

DOI:

10.17188/1188963


Tags: Potassium disilver tetrathiophosphate(V)

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
Unknown
Formation Energy / Atom
-0.813 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
3.65 g/cm3

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

Decomposes To
Stable
Band Gap
1.244 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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 44.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 44.0
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.001 143.7
Ni (mp-23) <1 1 1> <1 0 0> 0.001 170.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 44.0
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.004 307.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.007 219.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.010 219.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.012 307.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.012 307.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.020 175.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.022 351.6
Ni (mp-23) <1 0 0> <0 0 1> 0.024 219.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.027 284.1
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.030 215.5
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.031 215.5
InP (mp-20351) <1 0 0> <0 0 1> 0.032 175.8
TePb (mp-19717) <1 1 0> <1 1 1> 0.036 183.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.037 170.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.039 351.6
AlN (mp-661) <1 1 0> <1 0 1> 0.039 215.5
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.039 241.1
Au (mp-81) <1 0 0> <0 0 1> 0.041 87.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.042 351.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.044 307.7
C (mp-66) <1 0 0> <0 0 1> 0.051 219.8
Cu (mp-30) <1 0 0> <0 0 1> 0.053 219.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.054 241.1
Cu (mp-30) <1 1 0> <0 0 1> 0.055 351.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.055 351.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.063 160.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.064 160.7
TiO2 (mp-390) <1 1 1> <1 0 1> 0.068 215.5
C (mp-66) <1 1 0> <1 1 0> 0.070 160.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.071 219.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.074 284.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.079 219.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.083 274.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.083 284.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.085 219.8
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.087 160.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.088 227.3
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.088 340.9
GaN (mp-804) <1 1 1> <1 0 0> 0.089 340.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.090 44.0
Ag (mp-124) <1 0 0> <0 0 1> 0.091 87.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.091 227.3
BN (mp-984) <0 0 1> <1 1 0> 0.095 241.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.099 307.7
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.100 215.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 41 32 0 0 0
41 63 32 0 0 0
32 32 34 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
33.5 -11.3 -20.9 0 0 0
-11.3 33.5 -20.9 0 0 0
-20.9 -20.9 68.6 0 0 0
0 0 0 58.8 0 0
0 0 0 0 58.8 0
0 0 0 0 0 47.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
1.36
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.07671 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07671 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.22335
Piezoelectric Modulus ‖eijmax
0.07251 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2CaSiO4 (mp-7610) 0.2201 0.000 4
Li2CaGeO4 (mp-7611) 0.4076 0.000 4
BaAg2GeS4 (mp-7394) 0.4960 0.000 4
KAg2SbS4 (mp-9490) 0.3471 0.001 4
Li2GePbS4 (mp-19896) 0.5368 0.000 4
K3MnO4 (mp-19140) 0.4682 0.000 3
K3CrO4 (mp-19414) 0.5224 0.000 3
K3CrO4 (mp-774234) 0.5227 0.000 3
K3VO4 (mp-19052) 0.5806 0.036 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
28
U Values
--
Pseudopotentials
VASP PAW: P S K_sv Ag
Final Energy/Atom
-4.0659 eV
Corrected Energy
-35.1813 eV
-35.1813 eV = -32.5274 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.77 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.56 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.53 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
3.32 eV
derivative discontinuity
functional
GLLB-SC
0.76 eV

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ICSD IDs
  • 420033

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)