material

KH2N

ID:

mp-24428

DOI:

10.17188/1200091


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.517 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H2S (mp-33024) 0.6925 0.011 2
CsB3H8 (mp-28582) 0.7314 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
None
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:
  • High pressure experimental phase
  • Potassium amide - alpha

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)