material

NaHg

ID:

mp-255

DOI:

10.17188/1200698


Tags: Mercury sodium (1/1) Sodium mercury (1/1)

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
-0.251 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
6.94 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
CdS (mp-672) <0 0 1> <0 1 0> 0.001 275.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.002 141.3
TiO2 (mp-390) <1 1 0> <0 1 0> 0.002 157.6
AlN (mp-661) <0 0 1> <0 1 0> 0.004 118.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 234.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.008 275.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.009 293.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.011 98.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.013 234.5
LaF3 (mp-905) <0 0 1> <0 1 0> 0.016 275.8
SiC (mp-7631) <1 0 0> <1 0 0> 0.017 234.5
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.017 157.6
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.018 88.6
Al (mp-134) <1 0 0> <0 1 0> 0.019 197.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.019 70.6
Cu (mp-30) <1 0 0> <0 0 1> 0.021 79.3
C (mp-48) <0 0 1> <0 1 0> 0.023 354.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.024 293.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.024 58.6
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.026 197.0
LaF3 (mp-905) <1 1 0> <0 1 0> 0.027 275.8
GaN (mp-804) <0 0 1> <0 1 0> 0.033 315.2
SiC (mp-11714) <1 1 0> <0 1 0> 0.037 275.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.039 293.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.044 118.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.045 211.9
Ni (mp-23) <1 1 1> <0 1 0> 0.045 236.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.046 293.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.047 118.2
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.048 197.0
CdS (mp-672) <1 1 0> <0 1 0> 0.050 197.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.052 157.6
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.053 157.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.057 157.6
Mg (mp-153) <1 0 1> <0 1 1> 0.058 265.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.058 70.6
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.059 275.8
ZnO (mp-2133) <1 0 0> <1 1 0> 0.060 70.6
PbS (mp-21276) <1 1 1> <0 1 0> 0.061 315.2
LiF (mp-1138) <1 0 0> <0 1 0> 0.061 197.0
AlN (mp-661) <1 0 0> <1 0 0> 0.061 234.5
C (mp-66) <1 0 0> <1 0 0> 0.062 117.3
AlN (mp-661) <1 0 1> <0 1 0> 0.063 197.0
CdS (mp-672) <1 0 0> <1 1 0> 0.065 141.3
SiC (mp-8062) <1 0 0> <1 1 0> 0.066 282.6
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.067 88.6
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.068 197.3
Si (mp-149) <1 1 0> <1 1 0> 0.068 211.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.068 58.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.068 211.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 17 9 0 0 0
17 26 11 0 0 0
9 11 30 0 0 0
0 0 0 4 0 0
0 0 0 0 7 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
85.6 -54 -6.4 0 0 0
-54 78.9 -11.9 0 0 0
-6.4 -11.9 39.4 0 0 0
0 0 0 234.4 0 0
0 0 0 0 147.2 0
0 0 0 0 0 116.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Na_pv Hg
Final Energy/Atom
-1.0592 eV
Corrected Energy
-8.4739 eV
-8.4739 eV = -8.4739 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33900
  • 104326

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)