material

Ne
ID:

mp-111
DOI:

10.17188/1187564

Tags: High pressure experimental phase Neon

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
NM
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
1.68 g/cm3

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

Decomposes To
Stable
Band Gap
11.803 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 224.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.000 277.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 224.6
Ni (mp-23) <1 1 0> <1 1 0> 0.000 52.4
C (mp-66) <1 0 0> <1 0 0> 0.000 166.7
Ge (mp-32) <1 0 0> <1 0 0> 0.000 166.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.000 351.9
C (mp-48) <1 1 1> <1 0 0> 0.000 203.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 224.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.001 351.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 166.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.001 148.2
Si (mp-149) <1 0 0> <1 0 0> 0.001 148.2
Al (mp-134) <1 0 0> <1 0 0> 0.001 148.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.001 96.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.001 235.8
Al (mp-134) <1 1 0> <1 1 0> 0.001 209.6
Mg (mp-153) <1 0 0> <1 1 0> 0.001 183.4
GaN (mp-804) <1 1 0> <1 1 0> 0.001 235.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.001 78.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.001 314.9
C (mp-48) <1 0 0> <1 1 0> 0.001 288.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 166.7
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.001 157.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.001 222.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.002 104.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.002 209.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.002 209.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.002 224.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 148.2
GaN (mp-804) <1 0 0> <1 1 0> 0.002 183.4
Au (mp-81) <1 1 1> <1 0 0> 0.002 333.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 148.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 209.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.002 314.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.002 277.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 209.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.002 185.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.002 296.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.002 185.2
C (mp-66) <1 1 1> <1 0 0> 0.002 111.1
InP (mp-20351) <1 1 1> <1 0 0> 0.002 185.2
Mg (mp-153) <0 0 1> <1 0 0> 0.002 185.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.002 111.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.002 351.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.003 333.4
CdS (mp-672) <0 0 1> <1 0 0> 0.003 92.6
InAs (mp-20305) <1 1 1> <1 0 0> 0.003 333.4
Ag (mp-124) <1 1 1> <1 0 0> 0.003 333.4
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.003 277.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
2 2 2 0 0 0
2 2 2 0 0 0
2 2 2 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
1468.7 -637.6 -637.6 0 0 0
-637.6 1468.7 -637.6 0 0 0
-637.6 -637.6 1468.7 0 0 0
0 0 0 1205.7 0 0
0 0 0 0 1205.7 0
0 0 0 0 0 1205.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
2 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
2.14
Poisson's Ratio
0.37

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -0.030 24.528 0.070 11.528
pack_evans_james -0.030 24.550 0.008 5.210
vinet -0.030 24.664 0.059 10.108
tait -0.030 24.708 0.006 8.309
birch_euler -0.030 24.674 0.007 4.360
murnaghan -0.030 24.471 0.009 4.296
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.034 3
LiCa6Ge (mp-12609) 0.0000 0.183 3
GaFeNi2 (mp-1065359) 0.0412 0.065 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.065 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
CuPt7 (mp-12608) 0.0000 0.000 2
SbPt7 (mp-1030) 0.0000 0.019 2
Tm3P (mp-971958) 0.0000 0.489 2
LiPt7 (mp-30765) 0.0000 0.000 2
Ca7Ge (mp-10008) 0.0000 0.224 2
Si (mp-27) 0.0000 0.532 1
Tc (mp-8638) 0.0000 0.067 1
Mo (mp-8637) 0.0000 0.411 1
Pu (mp-114) 0.0000 0.277 1
Ge (mp-12093) 0.0000 0.334 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: Ne
Final Energy/Atom
-0.0258 eV
Corrected Energy
-0.0258 eV
-0.0258 eV = -0.0258 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 65896
  • 65885
  • 65897
  • 65886
  • 65903
  • 24787
  • 65894
  • 65889
  • 65904
  • 65887
  • 65890
  • 65884
  • 65898
  • 65891
  • 65892
  • 65900
  • 65899
  • 65893
  • 426959
  • 65888
  • 43427
  • 65902
  • 65901
  • 65895
  • 24602
Submitted by
User remarks:
  • High pressure experimental phase
  • Neon

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)