material

K3Sb

ID:

mp-10159

DOI:

10.17188/1186692


Tags: Potassium antimonide Potassium antimonide (3/1) High pressure experimental phase

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
-0.380 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.029 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
2.53 g/cm3

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

Decomposes To
K3Sb
Band Gap
0.677 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 ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
CeO2 (mp-20194) <1 0 0> <1 0 0> 146.7
GaAs (mp-2534) <1 0 0> <1 0 0> 293.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 220.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 103.7
InAs (mp-20305) <1 0 0> <1 0 0> 73.3
InAs (mp-20305) <1 1 0> <1 1 0> 103.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 293.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 146.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 207.4
CdS (mp-672) <1 0 1> <1 0 0> 293.3
Te2W (mp-22693) <0 1 1> <1 0 0> 293.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 220.0
Ag (mp-124) <1 0 0> <1 0 0> 293.3
BN (mp-984) <0 0 1> <1 0 0> 220.0
Al (mp-134) <1 0 0> <1 0 0> 146.7
Al (mp-134) <1 1 0> <1 1 0> 207.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 220.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 293.3
TeO2 (mp-2125) <0 1 0> <1 1 0> 207.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 207.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 293.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 73.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 103.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 127.0
MgO (mp-1265) <1 0 0> <1 0 0> 73.3
MgO (mp-1265) <1 1 0> <1 1 0> 103.7
MgO (mp-1265) <1 1 1> <1 1 1> 127.0
C (mp-66) <1 1 1> <1 0 0> 220.0
PbS (mp-21276) <1 0 0> <1 0 0> 73.3
PbS (mp-21276) <1 1 0> <1 1 0> 103.7
GaP (mp-2490) <1 0 0> <1 0 0> 146.7
InP (mp-20351) <1 0 0> <1 0 0> 73.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 220.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 146.7
TiO2 (mp-390) <0 0 1> <1 0 0> 73.3
CsI (mp-614603) <1 0 0> <1 0 0> 293.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 293.3
ZnO (mp-2133) <1 1 1> <1 0 0> 293.3
GaTe (mp-542812) <1 0 1> <1 0 0> 293.3
InP (mp-20351) <1 1 0> <1 1 0> 103.7
Ni (mp-23) <1 1 0> <1 1 0> 103.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 146.7
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 254.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 207.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 293.3
Si (mp-149) <1 0 0> <1 0 0> 146.7
Au (mp-81) <1 0 0> <1 0 0> 293.3
NaCl (mp-22862) <1 0 0> <1 0 0> 293.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 293.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 127.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 13 13 0 0 0
13 16 13 0 0 0
13 13 16 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
175.3 -75.6 -75.6 0 0 0
-75.6 175.3 -75.6 0 0 0
-75.6 -75.6 175.3 0 0 0
0 0 0 70.5 0 0
0 0 0 0 70.5 0
0 0 0 0 0 70.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
6.30
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeCd2Ag (mp-31173) 0.0000 0.043 3
ScCo2Sn (mp-3791) 0.0000 0.000 3
AlVCo2 (mp-4955) 0.0000 0.000 3
MnAlPd2 (mp-10891) 0.0000 0.031 3
ScInNi2 (mp-21301) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Li3Tl (mp-7396) 0.0000 0.000 2
Ca3Tl (mp-30482) 0.0000 0.056 2
PrMg3 (mp-428) 0.0000 0.000 2
LiCd (mp-1437) 0.0000 0.000 2
DyMg3 (mp-1546) 0.0000 0.000 2
Sr (mp-95) 0.0000 0.009 1
Yb (mp-71) 0.0000 0.009 1
Dy (mp-10751) 0.0000 0.139 1
Li (mp-135) 0.0000 0.000 1
La (mp-10023) 0.0000 0.143 1
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: K_sv Sb
Final Energy/Atom
-2.2411 eV
Corrected Energy
-8.9646 eV
-8.9646 eV = -8.9646 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246648
  • 44677
  • 641351
Submitted by
User remarks:
  • Potassium antimonide (3/1)
  • High pressure experimental phase

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)