material

K3B17

ID:

mp-684709

DOI:

10.17188/1283973


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
0.133 eV

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

Energy Above Hull / Atom
0.160 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
2.20 g/cm3

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

Decomposes To
KB6 + K
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
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]
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 36.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 144.2
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.006 155.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.014 216.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.014 72.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.017 36.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.036 216.3
Cu (mp-30) <1 0 0> <0 0 1> 0.039 324.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.041 252.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.046 324.4
PbS (mp-21276) <1 1 0> <1 0 0> 0.049 151.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.049 151.4
InP (mp-20351) <1 1 0> <1 0 0> 0.053 151.4
C (mp-48) <0 0 1> <0 0 1> 0.057 252.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.064 72.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.067 288.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.072 288.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.077 288.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.079 324.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.092 151.4
Ni (mp-23) <1 0 0> <0 0 1> 0.116 324.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.126 144.2
Ni (mp-23) <1 1 0> <1 0 1> 0.133 155.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.140 252.3
C (mp-66) <1 0 0> <0 0 1> 0.145 324.4
InP (mp-20351) <1 0 0> <0 0 1> 0.151 36.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.174 180.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.185 155.7
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.205 252.3
Al (mp-134) <1 0 0> <0 0 1> 0.208 144.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.248 360.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.264 324.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.281 324.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.297 360.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.299 180.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.314 360.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.315 360.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.341 180.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.345 288.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.368 360.4
Ag (mp-124) <1 1 1> <0 0 1> 0.368 180.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.378 180.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.380 288.4
Au (mp-81) <1 1 1> <0 0 1> 0.382 180.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.395 324.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.435 324.4
Mg (mp-153) <1 0 0> <0 0 1> 0.456 180.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.465 151.4
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.501 288.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.521 108.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 105 20 0 0 0
105 245 20 0 0 0
20 20 146 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
5 -2.1 -0.4 0 0 0
-2.1 5 -0.4 0 0 0
-0.4 -0.4 7 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 7.4
Shear Modulus GV
82 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: K_sv B
Final Energy/Atom
-5.7090 eV
Corrected Energy
-228.3606 eV
-228.3606 eV = -228.3606 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)