material

K2Se

ID:

mp-8426

DOI:

10.17188/1308096


Tags: Dipotassium selenide 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
-1.106 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
2.24 g/cm3

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

Decomposes To
Stable
Band Gap
2.091 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 240.7
LiF (mp-1138) <1 0 0> <1 0 0> 300.9
BN (mp-984) <0 0 1> <1 1 1> 104.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 180.5
Al (mp-134) <1 1 0> <1 1 0> 255.3
Si (mp-149) <1 1 0> <1 1 0> 85.1
Si (mp-149) <1 0 0> <1 0 0> 60.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 85.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 60.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 85.1
Ge (mp-32) <1 0 0> <1 0 0> 300.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 255.3
GaP (mp-2490) <1 1 0> <1 1 0> 85.1
GaP (mp-2490) <1 0 0> <1 0 0> 60.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 255.3
SiC (mp-7631) <1 0 1> <1 0 0> 240.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 255.3
GaAs (mp-2534) <1 0 0> <1 0 0> 300.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 85.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 60.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 255.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 104.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 300.9
BN (mp-984) <1 0 0> <1 1 0> 255.3
BN (mp-984) <1 1 0> <1 1 0> 170.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 170.2
LiF (mp-1138) <1 1 0> <1 1 0> 255.3
InAs (mp-20305) <1 0 0> <1 0 0> 300.9
Au (mp-81) <1 0 0> <1 0 0> 300.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 60.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 300.9
GaSe (mp-1943) <0 0 1> <1 1 0> 255.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 255.3
C (mp-48) <1 0 0> <1 1 0> 170.2
KCl (mp-23193) <1 1 0> <1 1 0> 170.2
SiC (mp-8062) <1 0 0> <1 0 0> 300.9
BN (mp-984) <1 1 1> <1 0 0> 240.7
MgO (mp-1265) <1 0 0> <1 0 0> 240.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 300.9
TiO2 (mp-390) <1 0 0> <1 0 0> 300.9
Ag (mp-124) <1 0 0> <1 0 0> 300.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 300.9
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 300.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 240.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 300.9
TeO2 (mp-2125) <0 0 1> <1 1 0> 255.3
C (mp-48) <0 0 1> <1 0 0> 300.9
Al (mp-134) <1 0 0> <1 0 0> 300.9
ZnO (mp-2133) <1 1 1> <1 1 0> 255.3
SiC (mp-8062) <1 1 1> <1 0 0> 300.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 10 10 0 0 0
10 29 10 0 0 0
10 10 29 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
42 -10.7 -10.7 0 0 0
-10.7 42 -10.7 0 0 0
-10.7 -10.7 42 0 0 0
0 0 0 133.6 0 0
0 0 0 0 133.6 0
0 0 0 0 0 133.6
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.30 -0.00 -0.00
-0.00 3.30 -0.00
-0.00 -0.00 3.30
Dielectric Tensor εij (total)
6.37 -0.00 -0.00
-0.00 6.38 -0.00
-0.00 -0.00 6.37
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.30
Polycrystalline dielectric constant εpoly
(total)
6.37
Refractive Index n
1.82
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: K_sv Se
Final Energy/Atom
-3.0022 eV
Corrected Energy
-9.0065 eV
-9.0065 eV = -9.0065 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60440
  • 168448

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)