material

KMgSb

ID:

mp-7089

DOI:

10.17188/1286551


Tags: Potassium magnesium antimonide

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
-0.594 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
3.13 g/cm3

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

Decomposes To
Stable
Band Gap
1.267 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 211.3
Cu (mp-30) <1 0 0> <0 0 1> 0.002 117.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.003 121.5
Al (mp-134) <1 0 0> <0 0 1> 0.004 211.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.005 211.3
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.009 161.9
GaN (mp-804) <0 0 1> <1 0 0> 0.010 81.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.010 286.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.010 323.9
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.011 280.8
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.013 280.8
CdS (mp-672) <1 0 0> <1 1 0> 0.014 57.3
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.022 140.4
CdS (mp-672) <1 1 0> <1 1 1> 0.023 247.5
CdS (mp-672) <0 0 1> <1 0 0> 0.024 121.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.025 185.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.025 283.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.028 309.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.029 283.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.029 283.4
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.030 309.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.036 211.3
Mg (mp-153) <0 0 1> <1 0 0> 0.038 121.5
InP (mp-20351) <1 1 1> <1 0 0> 0.039 121.5
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.045 229.0
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.045 280.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.048 283.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.049 117.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.051 40.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.052 283.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.055 242.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.056 161.9
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.060 171.8
Ag (mp-124) <1 0 0> <1 1 0> 0.061 171.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.062 309.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.064 211.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.065 305.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.071 121.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.072 121.5
TiO2 (mp-390) <1 0 0> <1 0 1> 0.072 187.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.075 185.6
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.080 309.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.084 185.6
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.086 211.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.087 171.8
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.087 323.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.090 202.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.095 202.4
Au (mp-81) <1 0 0> <1 1 0> 0.098 171.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.098 229.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 7 13 0 0 0
7 52 13 0 0 0
13 13 33 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
21.3 -0.6 -8.4 0 0 0
-0.6 21.3 -8.4 0 0 0
-8.4 -8.4 37.1 0 0 0
0 0 0 91.1 0 0
0 0 0 0 91.1 0
0 0 0 0 0 57.9
Shear Modulus GV
15 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
22 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.63 0.00 0.00
0.00 8.63 0.00
0.00 0.00 6.20
Dielectric Tensor εij (total)
14.46 0.00 0.00
0.00 14.46 0.00
0.00 0.00 9.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.82
Polycrystalline dielectric constant εpoly
(total)
12.97
Refractive Index n
2.80
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: Mg_pv K_sv Sb
Final Energy/Atom
-2.8667 eV
Corrected Energy
-17.2002 eV
-17.2002 eV = -17.2002 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41709

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)