material

KMgH3

ID:

mp-23737

DOI:

10.17188/1199697


Tags: Potassium magnesium trihydride - stable High pressure experimental phase Potassium magnesium hydride Potassium magnesium trihydride - unstable I

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
-0.342 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
1.69 g/cm3

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

Decomposes To
Stable
Band Gap
2.458 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
Pm3m [221]
Hall
-P 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 ↑ ↓

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%)

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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 145.7
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 206.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 183.2
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 28.0
C (mp-48) <0 0 1> <1 1 1> 0.001 84.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.002 196.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 16.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 22.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.003 28.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 145.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 206.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.008 129.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.008 210.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.010 251.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.010 297.6
Al (mp-134) <1 0 0> <1 0 0> 0.010 16.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.011 210.5
Si (mp-149) <1 1 0> <1 1 0> 0.011 251.8
Al (mp-134) <1 1 0> <1 1 0> 0.011 22.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.011 196.3
Al (mp-134) <1 1 1> <1 1 1> 0.011 28.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.012 168.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.015 64.8
Cu (mp-30) <1 0 0> <1 0 0> 0.017 64.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.019 80.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.019 145.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.020 16.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.021 206.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.022 228.9
BN (mp-984) <1 0 1> <1 1 0> 0.025 183.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.025 323.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.026 114.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.026 196.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.029 91.6
Cu (mp-30) <1 1 0> <1 1 0> 0.030 206.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.031 196.3
C (mp-66) <1 0 0> <1 0 0> 0.031 64.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.031 112.2
Ni (mp-23) <1 1 0> <1 1 0> 0.034 68.7
C (mp-48) <1 0 0> <1 0 0> 0.035 307.6
Ni (mp-23) <1 1 1> <1 1 1> 0.035 84.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.036 45.8
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.037 274.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.039 242.8
Mg (mp-153) <1 0 1> <1 1 0> 0.046 320.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.050 307.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.052 45.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.053 297.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 19 19 0 0 0
19 66 19 0 0 0
19 19 66 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
17.6 -4 -4 0 0 0
-4 17.6 -4 0 0 0
-4 -4 17.6 0 0 0
0 0 0 26.4 0 0
0 0 0 0 26.4 0
0 0 0 0 0 26.4
Shear Modulus GV
32 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.16

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
TaSnO3 (mp-8074) 0.0000 0.323 3
Sr3AsP (mp-1013553) 0.0000 0.289 3
K3IO (mp-28171) 0.0000 0.000 3
BaThO3 (mp-8037) 0.0000 0.059 3
PrRh3C (mp-10708) 0.0000 0.021 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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 Mg_pv K_sv
Final Energy/Atom
-2.8277 eV
Corrected Energy
-14.1387 eV
-14.1387 eV = -14.1387 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 638209
  • 638208
  • 56061
  • 181941
  • 181939
  • 159175
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium magnesium hydride

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)