material

Hg

ID:

mp-753304

DOI:

10.17188/1288969


Tags: Mercury High pressure experimental phase Mercury - alpha Mercury - LT

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
0.012 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.012 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
10.22 g/cm3

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

Decomposes To
Hg
Band Gap
0.195 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

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%)

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]
AlN (mp-661) <0 0 1> <1 1 1> 133.6
AlN (mp-661) <1 0 0> <1 0 0> 77.1
GaAs (mp-2534) <1 0 0> <1 0 0> 128.6
GaAs (mp-2534) <1 1 1> <1 1 1> 178.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 109.1
GaN (mp-804) <0 0 1> <1 0 0> 205.7
GaN (mp-804) <1 0 0> <1 1 0> 327.3
GaN (mp-804) <1 0 1> <1 0 0> 282.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 128.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 282.8
KCl (mp-23193) <1 0 0> <1 0 0> 205.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 290.9
InAs (mp-20305) <1 0 0> <1 1 1> 311.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 128.6
KTaO3 (mp-3614) <1 1 1> <1 1 0> 145.5
CdS (mp-672) <0 0 1> <1 0 0> 77.1
CdS (mp-672) <1 0 1> <1 1 0> 327.3
LiF (mp-1138) <1 1 0> <1 1 0> 72.7
Te2W (mp-22693) <0 0 1> <1 0 0> 180.0
Te2W (mp-22693) <0 1 0> <1 1 0> 109.1
Te2W (mp-22693) <1 1 1> <1 1 1> 222.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 51.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 181.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 205.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 44.5
Te2Mo (mp-602) <1 0 0> <1 1 0> 109.1
Ag (mp-124) <1 0 0> <1 0 0> 231.4
Ag (mp-124) <1 1 0> <1 1 0> 72.7
Ag (mp-124) <1 1 1> <1 1 0> 145.5
BN (mp-984) <0 0 1> <1 1 0> 109.1
BN (mp-984) <1 0 1> <1 0 0> 257.1
BN (mp-984) <1 1 1> <1 1 0> 327.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 205.7
Al (mp-134) <1 0 0> <1 0 0> 128.6
Al (mp-134) <1 1 0> <1 1 0> 72.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 128.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 290.9
CdTe (mp-406) <1 0 0> <1 0 0> 231.4
CdTe (mp-406) <1 1 1> <1 1 1> 311.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 128.6
SiC (mp-7631) <1 0 0> <1 0 0> 231.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 102.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 254.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 254.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 180.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 231.4
C (mp-66) <1 0 0> <1 0 0> 25.7
C (mp-66) <1 1 0> <1 1 0> 36.4
C (mp-66) <1 1 1> <1 0 0> 180.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 128.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 5 5 -0 0 0
5 9 5 -0 0 0
5 5 9 -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)
172.1 -60.9 -60.9 -0.2 -0.7 -0.7
-60.9 172.1 -60.9 0.7 0.2 -0.2
-60.9 -60.9 172.1 0.2 -0.2 0.2
-0.2 0.7 0.2 226.3 -0.4 -0.4
-0.7 0.2 -0.2 -0.4 226.3 0.4
-0.7 -0.2 0.2 -0.4 0.4 226.3
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1082 0.003 3
CrCoPt2 (mp-570863) 0.0439 0.036 3
LiCa6Ge (mp-12609) 0.0088 0.194 3
GaFeNi2 (mp-1065359) 0.0359 0.074 3
GaCo2Ni (mp-1018060) 0.0118 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2104 0.030 4
CrFeCoNi (mp-1012640) 0.3556 0.060 4
CrFeCoNi (mp-1096923) 0.3975 0.132 4
LaEr3 (mp-973464) 0.0066 0.051 2
SmEr3 (mp-978548) 0.0065 0.026 2
PrY3 (mp-975784) 0.0066 0.022 2
Dy3In (mp-1067092) 0.0065 0.006 2
Cr3Ni (mp-1008284) 0.0065 0.182 2
As (mp-1096826) 0.0060 0.550 1
Sc (mp-36) 0.0073 0.049 1
Eu (mp-623532) 0.0088 0.042 1
Th (mp-37) 0.0074 0.000 1
Dy (mp-10750) 0.0061 0.015 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
-0.2913 eV
Corrected Energy
-0.2913 eV
-0.2913 eV = -0.2913 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53771
  • 174006
  • 654919
  • 104296
Submitted by
User remarks:
  • Mercury
  • High pressure experimental phase

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)