material

KBaPO4

ID:

mp-6812

DOI:

10.17188/1283744


Tags: Potassium barium phosphate(V) High pressure experimental phase Potassium barium phosphate

Material Details

Final Magnetic Moment
-0.001 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
-3.060 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
3.95 g/cm3

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

Decomposes To
Stable
Band Gap
4.946 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.000 233.0
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.003 233.0
GaAs (mp-2534) <1 1 0> <0 1 0> 0.004 233.0
Ni (mp-23) <1 1 0> <0 1 0> 0.005 174.7
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.008 174.7
C (mp-48) <1 0 0> <0 0 1> 0.008 135.0
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.010 274.3
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.010 174.7
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.011 220.8
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.019 220.8
Ge (mp-32) <1 1 0> <0 1 0> 0.022 233.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.024 224.9
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.024 220.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.026 314.9
AlN (mp-661) <1 0 1> <0 0 1> 0.027 90.0
Al (mp-134) <1 1 0> <0 1 0> 0.031 116.5
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.033 274.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.034 314.9
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.039 174.7
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.044 314.9
C (mp-48) <1 1 0> <0 0 1> 0.045 135.0
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.048 294.4
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.049 220.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.049 314.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.050 116.5
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.055 220.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.062 174.7
GaN (mp-804) <0 0 1> <0 1 0> 0.062 116.5
BN (mp-984) <0 0 1> <0 1 0> 0.064 174.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.068 90.0
Si (mp-149) <1 1 1> <0 0 1> 0.069 314.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.072 314.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.073 90.0
MgAl2O4 (mp-3536) <1 1 1> <0 1 0> 0.074 116.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.078 58.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.084 159.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.084 224.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.085 318.4
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.087 58.2
Cu (mp-30) <1 1 0> <0 1 0> 0.087 291.2
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.095 274.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.100 135.0
BN (mp-984) <1 1 0> <0 0 1> 0.100 135.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.100 224.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.101 238.8
Si (mp-149) <1 0 0> <1 0 0> 0.102 238.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.103 58.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.104 58.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.105 295.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.106 197.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 37 38 0 0 0
37 87 37 0 0 0
38 37 96 0 0 0
0 0 0 24 0 0
0 0 0 0 31 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
18.5 -5.8 -5.1 0 0 0
-5.8 15.6 -3.8 0 0 0
-5.1 -3.8 13.9 0 0 0
0 0 0 41.8 0 0
0 0 0 0 32.7 0
0 0 0 0 0 35.1
Shear Modulus GV
26 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2CrO4 (mp-647813) 0.1772 0.000 3
Rb2BeF4 (mp-3009) 0.2055 0.000 3
Rb2CrO4 (mp-19643) 0.2201 0.000 3
K2SO4 (mp-4529) 0.2330 0.000 3
Rb2SO4 (mp-3372) 0.2228 0.000 3
RbBaPO4 (mp-17832) 0.1902 0.000 4
KSrPO4 (mp-17975) 0.3925 0.000 4
KEuPO4 (mp-18045) 0.4139 0.000 4
K2NClO3 (mp-559513) 0.3710 0.852 4
RbBaMnO4 (mp-19681) 0.3358 0.000 4
CaGdTh(PO4)3 (mp-695308) 0.6746 0.000 5
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: O P K_sv Ba_sv
Final Energy/Atom
-6.6837 eV
Corrected Energy
-198.3794 eV
-198.3794 eV = -187.1428 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23884
  • 202430
Submitted by
User remarks:
  • Potassium barium phosphate(V)
  • 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)