material

K3BP2

ID:

mp-9664

DOI:

10.17188/1313500


Tags: Tripotassium diphosphidoborate

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
-0.403 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
1.77 g/cm3

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

Decomposes To
Stable
Band Gap
1.666 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
C2/c [15]
Hall
-C 2yc
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 ↑ ↓

  • 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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 80.1
Ni (mp-23) <1 0 0> <1 0 0> 0.001 160.2
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.008 281.9
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.010 318.6
Mg (mp-153) <1 0 0> <0 1 0> 0.011 318.6
LiTaO3 (mp-3666) <1 1 1> <0 0 1> 0.021 254.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.024 160.2
GaN (mp-804) <1 0 0> <0 1 0> 0.025 318.6
LiTaO3 (mp-3666) <0 0 1> <1 0 -1> 0.027 94.0
KP(HO2)2 (mp-23959) <1 1 1> <1 1 1> 0.028 157.4
AlN (mp-661) <1 1 1> <1 0 -1> 0.029 281.9
LiF (mp-1138) <1 1 1> <0 1 0> 0.031 318.6
KCl (mp-23193) <1 1 1> <1 0 -1> 0.031 281.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.032 238.9
LiNbO3 (mp-3731) <0 0 1> <1 0 -1> 0.033 94.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.033 318.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.033 318.6
Cu (mp-30) <1 0 0> <1 1 -1> 0.034 246.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.036 169.8
ZrO2 (mp-2858) <1 0 0> <1 0 -1> 0.036 281.9
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.039 254.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.040 80.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.040 80.1
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.041 254.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.042 318.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.045 254.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.046 160.2
CdS (mp-672) <1 0 0> <0 1 0> 0.052 318.6
Cu (mp-30) <1 1 1> <1 0 1> 0.054 135.7
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.056 254.8
PbSe (mp-2201) <1 1 1> <1 0 1> 0.058 135.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.062 160.2
TiO2 (mp-390) <1 0 1> <1 1 1> 0.066 157.4
GaSb (mp-1156) <1 1 1> <1 0 1> 0.067 135.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.070 240.3
LaF3 (mp-905) <1 0 1> <1 0 -1> 0.070 281.9
CdSe (mp-2691) <1 1 1> <1 0 1> 0.076 135.7
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.076 135.7
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.078 254.8
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.080 281.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.083 159.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.086 169.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.088 80.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.093 135.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.093 135.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.097 254.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.105 238.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.108 254.8
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.110 254.8
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.110 281.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 12 19 0 -0 0
12 30 11 0 2 0
19 11 32 0 -4 0
0 0 0 8 0 5
-0 2 -4 0 17 0
0 0 0 5 0 8
Compliance Tensor Sij (10-12Pa-1)
128.1 -24.6 -68.8 0 -10.4 0
-24.6 44.1 -1.2 0 -6.2 0
-68.8 -1.2 74.3 0 16.5 0
0 0 0 205.6 0 -120.2
-10.4 -6.2 16.5 0 64.6 0
0 0 0 -120.2 0 198.7
Shear Modulus GV
9 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
3.45
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: B P K_sv
Final Energy/Atom
-3.8677 eV
Corrected Energy
-46.4129 eV
-46.4129 eV = -46.4129 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 300104

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)