material

BaZnPb

ID:

mp-510311

DOI:

10.17188/1262883


Tags: High pressure experimental phase Barium lead zinc (1/1/1)

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
-0.408 eV

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

Energy Above Hull / Atom
0.015 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
6.67 g/cm3

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

Decomposes To
Ba3Pb5 + BaZn13 + BaPb
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 268.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 268.9
Ag (mp-124) <1 1 1> <0 0 1> 0.006 268.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.012 62.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.012 62.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.012 268.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.016 62.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.017 192.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.020 96.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.022 192.9
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.025 258.2
Si (mp-149) <1 0 0> <1 0 0> 0.027 241.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.028 144.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.029 241.2
GaN (mp-804) <1 0 0> <1 0 0> 0.030 337.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.030 192.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.033 192.9
Au (mp-81) <1 1 1> <0 0 1> 0.034 268.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.036 192.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.038 241.2
InP (mp-20351) <1 1 1> <0 0 1> 0.039 62.0
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.039 262.4
Mg (mp-153) <0 0 1> <0 0 1> 0.040 62.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.046 262.4
GaN (mp-804) <0 0 1> <0 0 1> 0.050 62.0
Cu (mp-30) <1 1 1> <0 0 1> 0.053 268.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.057 144.8
SrTiO3 (mp-4651) <1 0 0> <1 0 1> 0.059 262.4
CdS (mp-672) <0 0 1> <0 0 1> 0.063 62.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.064 241.2
C (mp-66) <1 1 1> <0 0 1> 0.064 268.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.065 192.9
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.066 250.6
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.068 209.9
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.069 209.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.074 186.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.076 268.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.082 330.9
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.084 227.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.088 268.9
AlN (mp-661) <1 0 1> <0 0 1> 0.093 268.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.094 314.9
C (mp-48) <1 0 1> <1 0 1> 0.094 157.4
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.095 262.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.099 144.8
CdS (mp-672) <1 0 1> <1 1 1> 0.100 258.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.100 241.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.102 268.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.108 310.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.110 227.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 16 19 0 0 0
16 65 19 0 0 0
19 19 36 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
18.3 -2 -8.5 0 0 0
-2 18.3 -8.5 0 0 0
-8.5 -8.5 36.6 0 0 0
0 0 0 49.6 0 0
0 0 0 0 49.6 0
0 0 0 0 0 40.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbPPt (mp-9828) 0.0184 0.000 3
BaCuBi (mp-31145) 0.0085 0.038 3
EuPPd (mp-20706) 0.0025 0.000 3
BaLiAs (mp-10616) 0.0155 0.000 3
BaCdGe (mp-11816) 0.0025 0.000 3
ThSi2 (mp-7497) 0.0040 0.000 2
NdGd2 (mp-582464) 0.0291 1.668 2
NdGa2 (mp-2524) 0.0205 0.000 2
VB2 (mp-1491) 0.0040 0.000 2
PrGa2 (mp-668) 0.0071 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: Ba_sv Pb_d Zn
Final Energy/Atom
-2.7122 eV
Corrected Energy
-16.2733 eV
-16.2733 eV = -16.2733 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106315
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium lead zinc (1/1/1)

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)