material

Hg

ID:

mp-975272

DOI:

10.17188/1314753

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

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
10.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.041 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
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 222.9
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> 133.8
GaTe (mp-542812) <0 0 1> <0 1 1> 149.9
BaF2 (mp-1029) <1 1 0> <0 0 1> 111.5
MoSe2 (mp-1634) <1 0 1> <1 0 1> 209.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 111.5
AlN (mp-661) <1 0 0> <1 0 1> 125.6
LiNbO3 (mp-3731) <1 1 1> <0 1 0> 260.5
GdScO3 (mp-5690) <1 1 0> <0 1 0> 320.6
InP (mp-20351) <1 1 0> <0 1 1> 149.9
C (mp-66) <1 0 0> <0 0 1> 89.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 200.6
PbSe (mp-2201) <1 0 0> <0 0 1> 156.0
InSb (mp-20012) <1 1 0> <1 0 1> 125.6
C (mp-66) <1 1 1> <0 1 0> 200.4
TbScO3 (mp-31119) <1 1 0> <0 1 0> 320.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 70.9
GaSb (mp-1156) <1 0 0> <0 0 1> 156.0
CdTe (mp-406) <1 1 0> <1 0 1> 125.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 200.4
ZnO (mp-2133) <1 1 0> <0 1 0> 60.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 177.2
NaCl (mp-22862) <1 0 0> <0 1 0> 160.3
CdSe (mp-2691) <1 0 0> <0 0 1> 156.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 106.3
Te2W (mp-22693) <1 0 1> <0 0 1> 200.6
MgF2 (mp-1249) <1 0 1> <0 1 0> 80.2
C (mp-66) <1 1 0> <0 0 1> 89.2
Au (mp-81) <1 0 0> <0 1 1> 209.8
ZnO (mp-2133) <0 0 1> <0 0 1> 178.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 156.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 178.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 178.3
GaSe (mp-1943) <0 0 1> <1 0 1> 125.6
DyScO3 (mp-31120) <1 1 0> <0 1 0> 320.6
SiC (mp-8062) <1 1 1> <0 0 1> 66.9
SiC (mp-7631) <0 0 1> <0 0 1> 66.9
SiC (mp-11714) <0 0 1> <0 0 1> 66.9
PbSe (mp-2201) <1 1 0> <0 0 1> 111.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 177.2
ZnO (mp-2133) <1 0 0> <0 1 0> 140.3
Ag (mp-124) <1 0 0> <0 1 1> 209.8
BN (mp-984) <1 1 1> <0 1 0> 240.5
Au (mp-81) <1 1 0> <0 1 1> 149.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 178.3
Te2W (mp-22693) <0 0 1> <0 0 1> 22.3
SiC (mp-8062) <1 0 0> <0 0 1> 156.0
SiC (mp-11714) <1 0 0> <1 0 1> 125.6
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 300.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 177.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 5 6 0 0 -0
5 12 6 0 0 0
6 6 16 0 0 -0
0 0 0 4 0 0
0 0 0 0 4 0
-0 0 -0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
113.4 -33.3 -31.8 0 0 9
-33.3 110.8 -30.4 0 0 -13.7
-31.8 -30.4 88.6 0 0 2.4
0 0 0 266.9 -2.1 0
0 0 0 -2.1 269.3 0
9 -13.7 2.4 0 0 264.6
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.30

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -0.305 31.747 0.384 12.148
pack_evans_james -0.305 31.753 0.042 5.383
vinet -0.306 31.673 0.401 8.502
tait -0.305 31.712 0.043 7.643
birch_euler -0.306 31.682 0.050 2.617
pourier_tarantola -0.306 31.614 0.008 4.567
birch_lagrange -0.307 31.642 0.032 7.760
murnaghan -0.305 31.822 0.041 5.086
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfMg6Al (mp-1023284) 0.2418 0.156 3
Mg6ZrAl (mp-1023403) 0.2493 0.132 3
CaMg6Bi (mp-1023153) 0.2815 0.127 3
Mg6ZrSn (mp-1022543) 0.2766 0.111 3
HfMg6Sn (mp-1021378) 0.2799 0.117 3
Cr8Ni50Mo15W2 (mp-767372) 0.4713 0.030 4
CrFeCoNi (mp-1012640) 0.3452 0.060 4
CrFeCoNi (mp-1096923) 0.4819 0.132 4
MgCd (mp-1039186) 0.2094 0.030 2
MgGa (mp-1094637) 0.2274 0.072 2
YbAu3 (mp-568823) 0.2480 0.000 2
Y2Mg (mp-1094414) 0.2508 0.086 2
MgGa (mp-1094661) 0.2415 0.054 2
K (mp-972981) 0.3197 0.009 1
Hg (mp-569360) 0.3311 0.002 1
Eu (mp-1057315) 0.2444 0.000 1
Ba (mp-1058581) 0.3168 0.014 1
Pr (mp-1009594) 0.1966 0.036 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: Hg
Final Energy/Atom
-0.3037 eV
Corrected Energy
-0.6074 eV
-0.6074 eV = -0.6074 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)