material

Sc3PbC

ID:

mp-21035

DOI:

10.17188/1196296


Tags: Lead scandium carbide (1/3/1)

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
Unknown
Formation Energy / Atom
-0.679 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
6.18 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 ↑ ↓

  • 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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 83.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 324.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 324.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.005 104.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.006 176.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 144.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 187.6
Cu (mp-30) <1 0 0> <1 0 0> 0.011 104.2
Ge (mp-32) <1 0 0> <1 0 0> 0.013 166.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.014 108.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.017 108.3
GaN (mp-804) <1 0 1> <1 0 0> 0.018 229.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.019 271.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.021 88.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.027 108.3
GaN (mp-804) <0 0 1> <1 1 1> 0.039 36.1
BN (mp-984) <1 1 1> <1 0 0> 0.052 271.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.054 166.7
CdS (mp-672) <0 0 1> <1 1 1> 0.066 108.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.074 324.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.085 117.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.094 166.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.095 354.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.103 252.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.106 324.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.107 108.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.108 88.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.115 144.4
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.153 235.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.155 271.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.156 324.2
Ag (mp-124) <1 1 0> <1 1 0> 0.163 265.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.168 324.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.186 324.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.191 88.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.200 108.3
C (mp-48) <0 0 1> <1 1 0> 0.200 147.4
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.201 117.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.204 187.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.208 324.2
C (mp-48) <1 0 0> <1 0 0> 0.209 229.3
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.209 117.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.217 166.7
AlN (mp-661) <0 0 1> <1 1 1> 0.219 108.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.230 104.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.249 271.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.252 187.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.258 59.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.262 312.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.264 41.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 42 42 0 0 0
42 208 42 0 0 0
42 42 208 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.9 -0.9 0 0 0
-0.9 5.2 -0.9 0 0 0
-0.9 -0.9 5.2 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
76 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Sc_sv Pb_d
Final Energy/Atom
-7.0626 eV
Corrected Energy
-35.3129 eV
-35.3129 eV = -35.3129 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77235

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)