material

Pb2Au

ID:

mp-22795

DOI:

10.17188/1198985


Tags: Anyuiite Gold lead (1/2)

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
-0.089 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
12.47 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.003 224.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.003 280.6
SrTiO3 (mp-4651) <1 1 0> <1 1 1> 0.008 249.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.009 56.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.012 304.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.015 304.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.015 280.6
GaN (mp-804) <0 0 1> <1 0 0> 0.016 347.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.018 280.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.018 86.9
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.019 212.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.020 184.4
Au (mp-81) <1 0 0> <0 0 1> 0.030 224.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.030 245.8
C (mp-66) <1 1 0> <1 1 0> 0.032 307.3
AlN (mp-661) <1 0 0> <1 0 1> 0.032 142.0
BN (mp-984) <1 0 1> <1 0 0> 0.034 304.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.034 184.4
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.035 249.7
Mg (mp-153) <1 0 0> <0 0 1> 0.038 168.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.045 184.4
Cu (mp-30) <1 0 0> <0 0 1> 0.046 224.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.047 184.4
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.048 212.9
C (mp-48) <1 0 0> <1 0 0> 0.050 173.8
BN (mp-984) <0 0 1> <1 0 0> 0.053 347.7
GaN (mp-804) <1 0 0> <0 0 1> 0.054 168.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.060 217.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.062 283.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.065 280.6
CsI (mp-614603) <1 0 0> <1 1 1> 0.068 249.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.070 347.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.071 347.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.074 224.5
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.080 142.0
C (mp-66) <1 0 0> <1 1 0> 0.082 307.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.084 224.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.085 304.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.085 304.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.086 112.2
Ni (mp-23) <1 0 0> <0 0 1> 0.088 112.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.091 130.4
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.097 307.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.098 304.2
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.104 249.7
Al (mp-134) <1 0 0> <1 0 0> 0.114 130.4
Al (mp-134) <1 1 0> <1 1 0> 0.117 184.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.121 130.4
Ag (mp-124) <1 1 0> <1 1 0> 0.122 122.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.122 184.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 49 49 0 0 -0
49 71 49 0 0 -0
49 49 71 0 0 -0
0 0 0 12 -0 0
0 0 0 -0 13 0
-0 -0 -0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
25.2 -10.4 -10.4 0 0 0
-10.4 30.8 -13.9 0 0 0
-10.4 -13.9 30.8 0 0 0
0 0 0 82.6 0 0
0 0 0 0 76.1 0
0 0 0 0 0 76.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
57 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Au Pb_d
Final Energy/Atom
-3.6473 eV
Corrected Energy
-21.8836 eV
-21.8836 eV = -21.8836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56272
  • 150949
  • 612245

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)