material

KH2N

ID:

mp-24428

DOI:

10.17188/1200091


Tags: Potassium amide - alpha

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
-0.519 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
1.65 g/cm3

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

Decomposes To
Stable
Band Gap
2.057 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 0> <1 0 1> 0.001 93.5
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.001 93.5
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.002 249.3
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.002 212.6
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.002 342.8
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.002 256.0
MgO (mp-1265) <1 1 0> <1 1 1> 0.002 127.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.002 168.2
Ge (mp-32) <1 1 0> <1 0 1> 0.003 93.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.004 216.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.004 120.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.006 188.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.006 212.2
C (mp-66) <1 0 0> <1 1 -1> 0.007 243.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.007 265.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.007 141.5
AlN (mp-661) <1 0 1> <1 0 0> 0.008 72.1
LiF (mp-1138) <1 1 0> <1 0 1> 0.008 93.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.009 159.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.009 187.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.009 192.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.009 93.5
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.010 135.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.011 88.4
Ni (mp-23) <1 1 1> <0 0 1> 0.011 300.7
TbScO3 (mp-31119) <0 1 1> <1 1 -1> 0.012 162.3
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.012 101.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.012 192.2
Al (mp-134) <1 1 0> <1 0 1> 0.013 93.5
PbS (mp-21276) <1 0 0> <1 1 1> 0.013 255.1
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.013 142.2
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.013 199.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.014 141.5
GaTe (mp-542812) <1 0 0> <0 1 0> 0.015 318.2
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 0.016 162.3
GdScO3 (mp-5690) <0 1 1> <1 1 -1> 0.018 162.3
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.019 212.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.020 150.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.020 150.4
WSe2 (mp-1821) <1 0 0> <1 1 -1> 0.020 202.9
SiC (mp-7631) <1 1 1> <1 0 1> 0.021 249.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.021 264.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.021 93.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.022 96.1
Mg (mp-153) <0 0 1> <1 1 0> 0.022 150.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.023 283.0
NaCl (mp-22862) <1 1 1> <1 0 1> 0.024 342.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.024 264.3
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.025 93.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.026 212.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 7 9 0 2 0
7 32 10 0 -0 0
9 10 36 0 -0 0
0 0 0 12 0 -0
2 -0 -0 0 5 0
0 0 0 -0 0 7
Compliance Tensor Sij (10-12Pa-1)
63.1 -9.2 -14.5 0 -31.1 0
-9.2 35.1 -6.9 0 7.1 0
-14.5 -6.9 33.7 0 9.3 0
0 0 0 86.6 0 2.5
-31.1 7.1 9.3 0 227.4 0
0 0 0 2.5 0 152.6
Shear Modulus GV
9 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
1.06
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: H N K_sv
Final Energy/Atom
-4.4017 eV
Corrected Energy
-35.2137 eV
-35.2137 eV = -35.2137 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25619
Submitted by
User remarks:
  • origin unknown

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)