material

KAgSe

ID:

mp-16236

DOI:

10.17188/1191688


Tags: Silver potassium selenide

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
-0.672 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
4.63 g/cm3

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

Decomposes To
Stable
Band Gap
0.484 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/nmm [129]
Hall
P 4ab 2ab 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 ↑ ↓

  • 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]
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.001 104.3
Cu (mp-30) <1 0 0> <0 0 1> 0.003 104.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.007 271.1
C (mp-48) <1 1 0> <1 1 0> 0.015 100.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.019 164.7
GaAs (mp-2534) <1 0 0> <1 0 1> 0.021 164.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.026 200.9
Ge (mp-32) <1 0 0> <1 0 1> 0.034 164.7
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.036 271.9
BN (mp-984) <1 1 0> <1 1 0> 0.038 100.5
AlN (mp-661) <0 0 1> <1 0 0> 0.042 213.1
Al (mp-134) <1 0 0> <1 0 1> 0.048 82.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.050 164.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.055 82.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.057 248.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.057 271.1
BN (mp-984) <1 1 1> <1 1 0> 0.063 100.5
Au (mp-81) <1 1 1> <1 0 0> 0.063 213.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.064 326.3
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.065 164.7
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.066 164.7
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.068 123.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.068 106.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.071 187.7
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.074 82.4
Ge (mp-32) <1 1 0> <1 0 1> 0.076 329.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.077 104.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.080 248.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.082 271.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.083 248.6
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.083 271.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.084 187.7
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.088 247.1
Mg (mp-153) <1 0 1> <1 1 0> 0.089 150.7
GaN (mp-804) <1 0 1> <1 1 0> 0.089 150.7
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.090 312.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.090 177.6
GaN (mp-804) <0 0 1> <0 0 1> 0.093 146.0
Si (mp-149) <1 0 0> <1 0 0> 0.093 177.6
GaP (mp-2490) <1 1 1> <1 0 0> 0.094 106.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.094 248.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.095 187.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.095 177.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.096 41.7
BN (mp-984) <1 0 0> <1 0 0> 0.097 177.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.097 142.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.098 200.9
C (mp-66) <1 0 0> <0 0 1> 0.098 104.3
GaN (mp-804) <1 1 1> <1 1 1> 0.100 271.9
NaCl (mp-22862) <1 0 0> <1 0 1> 0.100 164.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 11 20 0 0 0
11 50 20 0 0 0
20 20 41 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
24.6 -0.9 -11.3 0 0 0
-0.9 24.6 -11.3 0 0 0
-11.3 -11.3 35 0 0 0
0 0 0 82.9 0 0
0 0 0 0 82.9 0
0 0 0 0 0 81.8
Shear Modulus GV
13 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.94 0.00 0.00
0.00 7.94 0.00
0.00 0.00 5.35
Dielectric Tensor εij (total)
21.62 -0.00 -0.00
-0.00 21.62 -0.00
-0.00 -0.00 11.49
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.08
Polycrystalline dielectric constant εpoly
(total)
18.25
Refractive Index n
2.66
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: K_sv Se Ag
Final Energy/Atom
-3.1450 eV
Corrected Energy
-18.8699 eV
-18.8699 eV = -18.8699 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52586

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)