material

K3BP2

ID:

mp-9664

DOI:

10.17188/1313500


Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-0.400 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 ↑ ↓

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb3BP2 (mp-9720) 0.2064 0.000 3
K3BAs2 (mp-9665) 0.1428 0.005 3
Rb3BAs2 (mp-9718) 0.1807 0.000 3
Cs3BP2 (mp-9675) 0.2882 0.000 3
Cs3BAs2 (mp-573658) 0.2607 0.000 3
KCSeN (mp-568943) 0.7409 0.116 4
RbAu(CN)2 (mp-568381) 0.6240 0.118 4
AuCClO (mp-561703) 0.7285 0.147 4
TlAg(CN)2 (mp-621981) 0.7287 0.256 4
UO3 (mp-21858) 0.7098 0.086 2
CsBr3 (mp-27641) 0.7028 0.000 2
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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Tripotassium diphosphidoborate

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)