material

Sc3BPb

ID:

mp-10133

DOI:

10.17188/1186664


Tags: Lead scandium boride (1/3/1) High pressure experimental phase Scandium lead boride (3/1/1)

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
-0.516 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
5.68 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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> <1 1 0> 0.000 93.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 62.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 44.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 62.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 44.0
Mg (mp-153) <0 0 1> <1 1 1> 0.001 114.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.002 131.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 22.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.004 93.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.004 197.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 152.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.006 266.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 114.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 114.2
BN (mp-984) <0 0 1> <1 1 1> 0.015 38.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.015 109.9
GaSb (mp-1156) <1 1 1> <1 1 1> 0.017 266.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.021 38.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.022 266.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 109.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.030 38.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.030 38.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.031 266.6
Ge (mp-32) <1 1 0> <1 1 0> 0.031 93.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.033 279.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.034 124.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.038 266.6
Ni (mp-23) <1 0 0> <1 0 0> 0.038 109.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.039 186.6
InP (mp-20351) <1 0 0> <1 0 0> 0.050 175.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.056 190.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.066 310.9
Al (mp-134) <1 1 1> <1 1 1> 0.074 114.2
Al (mp-134) <1 1 0> <1 1 0> 0.075 93.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.076 279.9
Au (mp-81) <1 0 0> <1 0 0> 0.079 87.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.079 114.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.081 93.3
GaAs (mp-2534) <1 0 0> <1 1 1> 0.081 266.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.089 248.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.093 114.2
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.094 190.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.095 93.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.101 248.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.107 152.3
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.112 266.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.115 62.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.115 44.0
SiC (mp-7631) <1 1 1> <1 1 0> 0.128 248.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.138 114.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 27 27 0 0 0
27 183 27 0 0 0
27 27 183 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
5.7 -0.7 -0.7 0 0 0
-0.7 5.7 -0.7 0 0 0
-0.7 -0.7 5.7 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Shear Modulus GV
66 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc3InN (mp-31055) 0.0000 0.000 3
Co3SnC (mp-20679) 0.0000 0.058 3
DyBPd3 (mp-10060) 0.0000 0.112 3
ZnNi3C (mp-16290) 0.0000 0.044 3
Mn3GaC (mp-21313) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ca3As2 (mp-1096854) 0.0000 0.335 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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 Sc_sv Pb_d
Final Energy/Atom
-6.3962 eV
Corrected Energy
-31.9810 eV
-31.9810 eV = -31.9810 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167917
  • 167915
  • 167916
  • 44541
Submitted by
User remarks:
  • High pressure experimental phase
  • Scandium lead boride (3/1/1)

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)