material

Sb3Pb

ID:

mp-973199

DOI:

10.17188/1314038


Material Details

Final Magnetic Moment
-0.002 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
0.186 eV

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

Energy Above Hull / Atom
0.186 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
8.20 g/cm3

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

Decomposes To
Sb + Pb
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 224.2
AlN (mp-661) <0 0 1> <1 0 0> 158.2
CeO2 (mp-20194) <1 0 0> <1 1 0> 274.1
GaAs (mp-2534) <1 0 0> <1 1 0> 68.5
AlN (mp-661) <1 0 0> <1 0 0> 276.9
AlN (mp-661) <1 0 1> <1 0 0> 237.4
AlN (mp-661) <1 1 1> <1 0 0> 197.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 158.2
GaAs (mp-2534) <1 1 0> <1 0 0> 237.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 276.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 276.9
GaN (mp-804) <0 0 1> <0 0 1> 277.9
GaN (mp-804) <1 0 0> <1 0 0> 276.9
GaN (mp-804) <1 0 1> <0 0 1> 277.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 158.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 276.9
KCl (mp-23193) <1 1 1> <1 0 0> 276.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 158.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 137.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 276.9
InAs (mp-20305) <1 1 0> <1 0 0> 276.9
InAs (mp-20305) <1 1 1> <1 0 0> 276.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 68.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 237.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 197.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 118.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 118.7
CdS (mp-672) <0 0 1> <1 0 0> 316.5
CdS (mp-672) <1 0 0> <1 0 0> 197.8
CdS (mp-672) <1 1 0> <1 0 0> 197.8
LiF (mp-1138) <1 0 0> <1 0 0> 197.8
LiF (mp-1138) <1 1 0> <1 0 0> 118.7
LiF (mp-1138) <1 1 1> <1 0 0> 118.7
YVO4 (mp-19133) <0 0 1> <1 1 0> 274.1
YVO4 (mp-19133) <1 0 0> <1 0 1> 280.2
TePb (mp-19717) <1 0 0> <1 0 0> 356.0
Ag (mp-124) <1 0 0> <1 1 0> 68.5
Ag (mp-124) <1 1 1> <1 0 0> 118.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 119.1
GaSe (mp-1943) <0 0 1> <1 0 0> 276.9
GaSe (mp-1943) <1 1 0> <1 0 0> 118.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 277.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 277.9
Ag (mp-124) <1 1 0> <1 0 0> 118.7
BN (mp-984) <0 0 1> <1 0 0> 237.4
BN (mp-984) <1 1 0> <1 0 0> 276.9
BN (mp-984) <1 1 1> <1 0 0> 276.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 158.2
GaSe (mp-1943) <1 1 1> <0 0 1> 119.1
MoS2 (mp-1434) <1 0 0> <1 0 1> 280.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 75 36 0 0 0
75 79 36 0 0 0
36 36 54 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
128.9 -119.5 -6.2 0 0 0
-119.5 128.9 -6.2 0 0 0
-6.2 -6.2 26.8 0 0 0
0 0 0 381 0 0
0 0 0 0 381 0
0 0 0 0 0 496.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
5.71
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrMg14Cd (mp-1026555) 0.1724 0.074 3
Mg6GaSi (mp-1017370) 0.1508 0.132 3
Mg6FeNi (mp-1022605) 0.1682 0.182 3
Mg6SnB (mp-1099300) 0.1459 0.424 3
TiCuNi2 (mp-1079193) 0.1696 0.017 3
Cr8Ni50Mo15W2 (mp-767372) 0.3593 0.030 4
CrFeCoNi (mp-1012640) 0.2432 0.060 4
CrFeCoNi (mp-1096923) 0.3773 0.132 4
Ti3Br (mp-971768) 0.0968 0.714 2
Ge3B (mp-976080) 0.1061 0.986 2
Tl3Os (mp-1005760) 0.0966 0.978 2
ThPt3 (mp-865400) 0.1140 0.000 2
Ce2Mg (mp-1039288) 0.1098 0.118 2
Tl (mp-972351) 0.2405 0.015 1
Y (mp-1059189) 0.2414 0.006 1
Er (mp-99) 0.2453 0.000 1
Ce (mp-20736) 0.2395 0.087 1
Pr (mp-1009594) 0.2398 0.036 1
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: Sb Pb_d
Final Energy/Atom
-3.8384 eV
Corrected Energy
-30.7070 eV
-30.7070 eV = -30.7070 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)