material

K3AgSn3Se8

ID:

mp-571594

DOI:

10.17188/1272851


Tags: Tripotassium catena-octaselenoargentotristannate High pressure experimental phase

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
-0.669 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
4.26 g/cm3

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

Decomposes To
Stable
Band Gap
1.122 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
P4/nbm [125]
Hall
P 4 2 1ab
Point Group
4/mmm
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 ↑ ↓

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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 276.6
Ag (mp-124) <1 0 0> <0 0 1> 0.000 69.1
Al (mp-134) <1 0 0> <0 0 1> 0.001 276.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.004 138.3
Au (mp-81) <1 0 0> <0 0 1> 0.007 69.1
Mg (mp-153) <1 0 1> <0 0 1> 0.008 207.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.012 276.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.014 276.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.018 138.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.022 276.6
GaN (mp-804) <1 0 1> <0 0 1> 0.024 207.4
GaN (mp-804) <1 1 1> <0 0 1> 0.026 276.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.027 276.6
CdS (mp-672) <1 0 0> <1 0 0> 0.033 113.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.036 276.6
Mg (mp-153) <1 1 1> <0 0 1> 0.039 276.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.045 276.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.045 227.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.054 276.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.065 276.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.076 227.5
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.087 175.1
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.087 175.1
GaN (mp-804) <1 1 0> <1 0 1> 0.101 266.3
InP (mp-20351) <1 0 0> <0 0 1> 0.106 69.1
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.110 266.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.125 276.6
AlN (mp-661) <1 0 1> <1 0 1> 0.125 266.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.141 133.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.142 133.1
LiF (mp-1138) <1 0 0> <1 0 1> 0.156 133.1
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.166 266.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.179 69.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.180 227.5
C (mp-48) <1 1 1> <1 0 1> 0.185 133.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.190 133.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.191 276.6
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.197 266.3
Si (mp-149) <1 0 0> <1 0 1> 0.200 266.3
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.220 160.9
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.230 207.4
Ge (mp-32) <1 0 0> <0 0 1> 0.233 69.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.273 69.1
C (mp-48) <1 1 0> <1 0 1> 0.284 133.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.397 113.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.424 113.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.428 69.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 7 8 0 0 0
7 23 8 0 0 0
8 8 47 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
49.1 -13.4 -6 0 0 0
-13.4 49.1 -6 0 0 0
-6 -6 23.1 0 0 0
0 0 0 195.1 0 0
0 0 0 0 195.1 0
0 0 0 0 0 146.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
1.06
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Tl2SnTe3 (mp-28662) 0.7401 0.000 3
K3NaSn3Se8 (mp-628185) 0.3049 0.000 4
Rb3AgSn3Se8 (mp-571164) 0.1996 0.000 4
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: K_sv Ag Sn_d Se
Final Energy/Atom
-3.7414 eV
Corrected Energy
-112.2434 eV
-112.2434 eV = -112.2434 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416330
Submitted by
User remarks:
  • Tripotassium catena-octaselenoargentotristannate
  • High pressure experimental phase

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)