material

Hg2Rh

ID:

mp-11870

DOI:

10.17188/1188441


Tags: Mercury rhodium (2/1)

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
-0.007 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
12.53 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.014 283.5
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.018 312.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.019 108.8
Te2W (mp-22693) <0 1 1> <1 0 1> 0.020 234.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.021 21.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.025 114.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.029 143.2
Te2W (mp-22693) <0 1 0> <1 0 0> 0.033 214.8
Ni (mp-23) <1 1 1> <1 0 1> 0.034 364.7
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.038 208.1
CdS (mp-672) <1 1 1> <1 0 0> 0.041 157.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.042 152.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.042 162.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.042 152.4
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.043 283.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.046 162.0
Au (mp-81) <1 1 0> <1 1 0> 0.049 222.7
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.051 156.3
InSb (mp-20012) <1 1 1> <1 0 0> 0.052 229.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.052 214.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.055 114.5
CdTe (mp-406) <1 1 1> <1 0 0> 0.057 229.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.057 114.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.058 60.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.058 43.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.058 43.5
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.059 130.3
C (mp-66) <1 1 0> <1 1 0> 0.060 162.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.061 128.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.066 81.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.068 121.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.072 57.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.074 182.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.075 43.5
Te2W (mp-22693) <1 1 0> <1 1 0> 0.081 222.7
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.091 338.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.096 272.0
Ag (mp-124) <1 1 0> <1 1 0> 0.097 222.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.098 21.8
Ag (mp-124) <1 0 0> <1 0 0> 0.098 85.9
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.100 272.0
BN (mp-984) <1 0 0> <1 0 0> 0.101 214.8
CsI (mp-614603) <1 0 0> <1 0 1> 0.104 312.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.108 141.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.111 89.2
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.117 26.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.119 71.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.120 312.6
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.126 29.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.128 108.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
154 68 68 0 0 0
68 157 28 0 0 0
68 28 157 0 0 0
0 0 0 17 0 0
0 0 0 0 47 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
9.6 -3.5 -3.5 0 0 0
-3.5 7.9 0.1 0 0 0
-3.5 0.1 7.9 0 0 0
0 0 0 59.1 0 0
0 0 0 0 21.1 0
0 0 0 0 0 21.1
Shear Modulus GV
43 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Rh_pv Hg
Final Energy/Atom
-2.6589 eV
Corrected Energy
-7.9767 eV
-7.9767 eV = -7.9767 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 106786

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)