material

UPb

ID:

mp-21098

DOI:

10.17188/1196372

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
-6.534 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
0.354 eV

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

Energy Above Hull / Atom
0.354 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
13.42 g/cm3

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

Decomposes To
U + Pb
Band Gap
0.008 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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) <0 0 1> <1 0 0> 284.7
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 298.9
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 300.5
AlN (mp-661) <0 0 1> <0 0 1> 157.6
AlN (mp-661) <1 0 0> <1 1 0> 156.6
AlN (mp-661) <1 1 0> <1 1 0> 134.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 60.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 246.1
GaAs (mp-2534) <1 1 0> <1 0 1> 139.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 157.6
GaN (mp-804) <1 0 0> <1 0 0> 205.6
GaN (mp-804) <1 0 1> <0 0 1> 169.7
GaN (mp-804) <1 1 0> <1 0 1> 59.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 109.1
KCl (mp-23193) <1 0 0> <1 0 0> 126.5
KCl (mp-23193) <1 1 0> <1 1 0> 178.9
DyScO3 (mp-31120) <0 0 1> <1 0 1> 159.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 303.1
InAs (mp-20305) <1 0 0> <0 0 1> 157.6
InAs (mp-20305) <1 1 0> <1 0 1> 219.2
AlN (mp-661) <1 0 1> <1 0 0> 142.4
AlN (mp-661) <1 1 1> <1 0 0> 174.0
GaAs (mp-2534) <1 0 0> <1 0 1> 99.6
GaAs (mp-2534) <1 1 1> <0 0 1> 291.0
BaF2 (mp-1029) <1 1 0> <1 0 1> 219.2
GaN (mp-804) <0 0 1> <1 0 0> 63.3
GaN (mp-804) <1 1 1> <1 0 0> 174.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 111.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 67.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 327.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 268.4
DyScO3 (mp-31120) <1 0 0> <1 0 1> 139.5
DyScO3 (mp-31120) <1 0 1> <1 0 1> 219.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 60.6
InAs (mp-20305) <1 1 1> <0 0 1> 327.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 99.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 174.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 99.6
ZnSe (mp-1190) <1 1 0> <1 0 1> 139.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 291.0
KTaO3 (mp-3614) <1 1 0> <1 0 1> 139.5
CdS (mp-672) <1 0 0> <0 0 1> 145.5
CdS (mp-672) <1 1 0> <1 1 0> 201.3
LiF (mp-1138) <1 0 0> <1 0 1> 99.6
LiF (mp-1138) <1 1 1> <0 0 1> 145.5
CdS (mp-672) <0 0 1> <0 0 1> 254.6
CdS (mp-672) <1 0 1> <1 0 1> 239.2
CdS (mp-672) <1 1 1> <0 0 1> 206.1
LiF (mp-1138) <1 1 0> <1 0 1> 119.6
Te2W (mp-22693) <0 0 1> <0 0 1> 109.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 64 59 0 0 0
64 67 59 0 0 0
59 59 96 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 -12
Compliance Tensor Sij (10-12Pa-1)
139.9 -122.7 -10.6 0 0 0
-122.7 139.9 -10.6 0 0 0
-10.6 -10.6 23.4 0 0 0
0 0 0 32.3 0 0
0 0 0 0 32.3 0
0 0 0 0 0 -80.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
2.67
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.1461 0.000 3
FeCuPt2 (mp-3702) 0.1650 0.022 3
MnGaNi2 (mp-1066921) 0.0568 0.035 3
LiTlPd2 (mp-12716) 0.1806 0.000 3
TiCdHg2 (mp-11300) 0.0483 0.086 3
Cr8Ni50Mo15W2 (mp-767372) 0.3870 0.030 4
CrFeCoNi (mp-1012640) 0.3837 0.060 4
CrFeCoNi (mp-1096923) 0.4277 0.132 4
RbNa3 (mp-975298) 0.0291 0.050 2
Rb3Re (mp-974856) 0.0029 1.547 2
NpH3 (mp-977385) 0.0232 0.000 2
Mg3Cd (mp-1039293) 0.0029 0.024 2
Mg3Zn (mp-1094433) 0.0144 0.039 2
K (mp-972981) 0.2500 0.009 1
Pr (mp-567630) 0.3169 0.018 1
Ca (mp-45) 0.3131 0.000 1
Eu (mp-1057315) 0.3121 0.000 1
Pr (mp-1059528) 0.3265 0.006 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: Pb_d U
Final Energy/Atom
-7.1540 eV
Corrected Energy
-28.6159 eV
-28.6159 eV = -28.6159 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)