material

Xe

ID:

mp-570510

DOI:

10.17188/1275749

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

Tags: Xenon

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
Non-magnetic
Formation Energy / Atom
0.000 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
2.61 g/cm3

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

Decomposes To
Xe
Band Gap
6.194 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 84.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.000 312.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 84.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 275.2
C (mp-48) <0 0 1> <0 0 1> 0.000 21.2
BN (mp-984) <0 0 1> <0 0 1> 0.000 148.2
Mg (mp-153) <1 1 1> <0 0 1> 0.000 211.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 275.2
ZnO (mp-2133) <1 0 1> <1 0 1> 0.001 177.5
Ni (mp-23) <1 1 1> <0 0 1> 0.001 21.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.001 310.7
InSb (mp-20012) <1 1 0> <1 0 1> 0.001 310.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.001 283.2
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.001 310.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.001 234.1
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.002 273.1
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.002 156.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.002 270.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.002 156.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 312.1
C (mp-48) <1 1 1> <1 0 0> 0.002 234.1
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.002 283.2
AlN (mp-661) <1 0 1> <1 1 0> 0.002 270.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 254.0
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.002 283.2
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.003 273.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 254.0
Cu (mp-30) <1 1 1> <0 0 1> 0.003 275.2
GaN (mp-804) <0 0 1> <0 0 1> 0.003 63.5
GaN (mp-804) <1 1 1> <0 0 1> 0.003 211.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 190.5
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.003 283.2
C (mp-48) <1 1 0> <1 1 0> 0.004 67.6
C (mp-48) <1 0 0> <1 0 0> 0.004 39.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.004 312.1
Au (mp-81) <1 1 1> <0 0 1> 0.004 275.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 351.1
SiC (mp-7631) <1 0 1> <1 1 1> 0.004 141.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.004 275.2
Cu (mp-30) <1 0 0> <0 0 1> 0.004 232.9
AlN (mp-661) <1 0 0> <1 0 0> 0.005 78.0
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.005 283.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.005 202.7
LiF (mp-1138) <1 1 0> <1 0 1> 0.005 355.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 63.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.005 169.4
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.005 270.3
InP (mp-20351) <1 1 0> <1 1 0> 0.005 202.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.005 275.2
Ni (mp-23) <1 0 0> <1 0 1> 0.005 133.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 0 0 0
0 1 0 0 0 0
0 0 1 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1539.7 -564.9 -371.2 0 0 0
-564.9 1539.7 -371.2 0 0 0
-371.2 -371.2 1315.9 0 0 0
0 0 0 5319.3 0 0
0 0 0 0 5319.3 0
0 0 0 0 0 4209.2
Shear Modulus GV
0 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Xe
Final Energy/Atom
-0.0353 eV
Corrected Energy
-0.0706 eV
-0.0706 eV = -0.0706 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9786

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)