material

USn
ID:

mp-972495
DOI:

10.17188/1313853

Material Details

Final Magnetic Moment
-0.083 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
0.041 eV

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

Energy Above Hull / Atom
0.124 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
12.90 g/cm3

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

Decomposes To
U + USn3
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
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.

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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> <0 0 1> 25.1
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 147.7
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 255.8
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 125.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 75.4
AlN (mp-661) <0 0 1> <0 0 1> 8.4
AlN (mp-661) <1 0 0> <1 0 1> 76.0
AlN (mp-661) <1 0 1> <0 0 1> 125.7
AlN (mp-661) <1 1 0> <0 0 1> 134.1
AlN (mp-661) <1 1 1> <0 0 1> 142.5
CeO2 (mp-20194) <1 0 0> <1 1 0> 29.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 85.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 159.2
GaAs (mp-2534) <1 0 0> <1 1 0> 265.8
GaAs (mp-2534) <1 1 0> <1 1 1> 92.1
GaAs (mp-2534) <1 1 1> <0 0 1> 58.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 201.1
BaF2 (mp-1029) <1 1 0> <0 0 1> 167.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 209.5
GaN (mp-804) <0 0 1> <1 1 0> 88.6
GaN (mp-804) <1 0 0> <1 1 0> 88.6
GaN (mp-804) <1 0 1> <0 0 1> 134.1
GaN (mp-804) <1 1 0> <1 1 0> 29.5
GaN (mp-804) <1 1 1> <1 0 0> 119.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 159.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 134.1
SiO2 (mp-6930) <1 0 1> <1 0 1> 209.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 187.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 268.2
KCl (mp-23193) <1 0 0> <0 0 1> 201.1
KCl (mp-23193) <1 1 0> <0 0 1> 167.6
KCl (mp-23193) <1 1 1> <0 0 1> 209.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 150.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 85.3
DyScO3 (mp-31120) <0 1 1> <1 1 0> 206.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 234.7
DyScO3 (mp-31120) <1 0 1> <1 1 1> 214.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 255.8
DyScO3 (mp-31120) <1 1 1> <1 0 1> 285.0
InAs (mp-20305) <1 0 0> <1 1 0> 147.7
InAs (mp-20305) <1 1 0> <0 0 1> 167.6
InAs (mp-20305) <1 1 1> <0 0 1> 209.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 265.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 92.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 58.7
KTaO3 (mp-3614) <1 0 0> <1 1 0> 147.7
KTaO3 (mp-3614) <1 1 0> <1 1 1> 92.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 109.0
Te2W (mp-22693) <0 0 1> <0 0 1> 67.0
Te2W (mp-22693) <0 1 0> <0 0 1> 167.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg6AlSi (mp-1023285) 0.2550 0.114 3
LiMg14Zr (mp-1027929) 0.2584 0.030 3
HfMg14Zr (mp-1027867) 0.2416 0.092 3
Mg6AlSn (mp-1023395) 0.1996 0.068 3
Mg6GaSn (mp-1021401) 0.2081 0.066 3
Cr8Ni50Mo15W2 (mp-767372) 0.3867 0.030 4
CrFeCoNi (mp-1012640) 0.3019 0.060 4
CrFeCoNi (mp-1096923) 0.4359 0.132 4
VMo (mp-995205) 0.0614 0.388 2
NaCu (mp-976292) 0.0507 0.387 2
PaPt3 (mp-862858) 0.0481 0.000 2
UPt3 (mp-30855) 0.0204 0.000 2
MgCd5 (mp-1094742) 0.0563 0.009 2
Xe (mp-972256) 0.2094 0.000 1
Cr (mp-89) 0.0938 0.406 1
Er (mp-99) 0.2118 0.000 1
Ce (mp-20736) 0.0127 0.087 1
Ho (mp-144) 0.2119 0.000 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: U Sn_d
Final Energy/Atom
-7.6137 eV
Corrected Energy
-15.2275 eV
-15.2275 eV = -15.2275 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)