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
NM
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

Electronic Structure

Topological data for ICSD ID 33900 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ErCd2Cu (mp-11760) 0.4609 0.122 3
ErCd3 (mp-7303) 0.4044 0.000 2
TbCd3 (mp-570403) 0.3717 0.000 2
YCd3 (mp-2349) 0.3719 0.000 2
DyCd3 (mp-11295) 0.3778 0.000 2
HoCd3 (mp-11302) 0.3901 0.000 2
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: Na_pv Hg
Final Energy/Atom
-1.0602 eV
Corrected Energy
-8.4819 eV
-8.4819 eV = -8.4819 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 33900
  • 104326
Submitted by
User remarks:
  • Sodium mercury (1/1)

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)