material

K3AgSn3Se8

ID:

mp-571594

DOI:

10.17188/1272851


Tags: Tripotassium catena-octaselenoargentotristannate

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
-0.670 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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2Mn(SnSe3)2 (mp-669410) 0.6881 0.000 4
Rb3AgSn3Se8 (mp-571164) 0.1723 0.000 4
K3NaSn3Se8 (mp-628185) 0.2272 0.000 4
K2NaAlP2 (mp-9068) 0.6804 0.000 4
K2SnHgSe4 (mp-568968) 0.6660 0.000 4
In5Br7 (mp-680178) 0.7449 0.005 2
GaI2 (mp-570738) 0.6726 0.000 2
TlSe (mp-1836) 0.7309 0.000 2
Cs2MnTe2 (mp-610744) 0.7049 0.000 3
Tl2SnSe3 (mp-29237) 0.6689 0.000 3
KSnSe2 (mp-571016) 0.6798 0.097 3
Tl2SnTe3 (mp-28662) 0.5599 0.000 3
Tl2GeTe3 (mp-29034) 0.5690 0.000 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
3
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

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)