material

Mg3Hg
ID:

mp-569103
DOI:

10.17188/1274936

Tags: Mercury magnesium (1/3)

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
-0.124 eV

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

Energy Above Hull / Atom
0.035 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
5.07 g/cm3

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

Decomposes To
Mg3Hg
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
R32 [155]
Hall
R 3 2"
Point Group
32
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 104317 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 60.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 240.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.003 180.0
GaN (mp-804) <0 0 1> <0 0 1> 0.021 240.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.023 240.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.024 240.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.038 180.0
AlN (mp-661) <0 0 1> <0 0 1> 0.043 60.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.043 180.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.047 300.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.048 180.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.048 180.0
Mg (mp-153) <0 0 1> <0 0 1> 0.054 240.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.059 240.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.066 180.0
CdS (mp-672) <1 1 0> <0 0 1> 0.067 300.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.070 60.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.071 300.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.084 300.0
Cu (mp-30) <1 1 0> <0 0 1> 0.108 300.0
Au (mp-81) <1 1 0> <0 0 1> 0.128 300.0
C (mp-48) <1 1 1> <0 0 1> 0.133 240.0
WS2 (mp-224) <1 1 0> <0 0 1> 0.136 240.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.144 180.0
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.150 300.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.158 300.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.159 180.0
Ge (mp-32) <1 0 0> <0 0 1> 0.159 300.0
CdS (mp-672) <0 0 1> <0 0 1> 0.161 60.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.174 300.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.177 180.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.178 240.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.189 300.0
Ag (mp-124) <1 1 0> <0 0 1> 0.191 300.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.199 300.0
Ge (mp-32) <1 1 0> <0 0 1> 0.200 240.0
InP (mp-20351) <1 1 1> <0 0 1> 0.203 60.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.215 180.0
InP (mp-20351) <1 0 0> <0 0 1> 0.219 180.0
BN (mp-984) <1 1 1> <0 0 1> 0.225 240.0
Ni (mp-23) <1 0 0> <0 0 1> 0.234 300.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.262 300.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.270 240.0
Al (mp-134) <1 0 0> <0 0 1> 0.296 300.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.304 300.0
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.319 240.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.335 240.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.561 60.0
Ge (mp-32) <1 1 1> <0 0 1> 0.592 60.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.719 60.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
65 34 27 -0 0 0
34 65 27 0 0 0
27 27 58 0 0 0
-0 0 0 2 0 0
0 0 0 0 2 -0
0 0 0 0 -0 15
Compliance Tensor Sij (10-12Pa-1)
23.1 -9.4 -6.5 5.5 0 0
-9.4 23.1 -6.5 -5.5 0 0
-6.5 -6.5 23.4 0 0 0
5.5 -5.5 0 552.6 0 0
0 0 0 0 552.6 11
0 0 0 0 11 65
Shear Modulus GV
10 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
8.47
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu3P (mp-7463) 0.7407 0.022 2
UF3 (mp-18299) 0.7190 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: Mg_pv Hg
Final Energy/Atom
-1.3975 eV
Corrected Energy
-33.5397 eV
Uncorrected energy = -33.5397 eV Corrected energy = -33.5397 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 104317
Submitted by
User remarks:
  • Mercury magnesium (1/3)

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)