material

Zr3Hg

ID:

mp-1630

DOI:

10.17188/1191763


Tags: Mercury zirconium (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
Unknown
Formation Energy / Atom
-0.178 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
8.92 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
C (mp-48) <0 0 1> <1 1 1> 0.000 163.5
InP (mp-20351) <1 0 0> <1 0 0> 0.004 283.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.006 157.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.009 163.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.011 157.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.012 218.0
Au (mp-81) <1 0 0> <1 0 0> 0.021 157.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.026 163.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.042 283.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.046 218.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.050 62.9
Mg (mp-153) <1 0 0> <1 0 0> 0.053 251.8
Ag (mp-124) <1 1 0> <1 1 0> 0.060 267.0
Ag (mp-124) <1 0 0> <1 0 0> 0.089 157.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.105 163.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.107 62.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.111 62.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.112 44.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.114 133.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.115 283.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.133 94.4
Au (mp-81) <1 1 0> <1 1 0> 0.156 267.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.158 283.2
GaN (mp-804) <1 0 0> <1 0 0> 0.184 251.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.186 157.4
AlN (mp-661) <0 0 1> <1 0 0> 0.194 314.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.198 251.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.202 31.5
C (mp-66) <1 0 0> <1 0 0> 0.204 62.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.218 133.5
GaN (mp-804) <1 1 0> <1 1 0> 0.219 89.0
BN (mp-984) <1 0 1> <1 1 0> 0.247 178.0
CdS (mp-672) <1 0 0> <1 1 0> 0.251 311.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.255 157.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.286 31.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.289 283.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.294 89.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.314 62.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.318 157.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.321 44.5
GaN (mp-804) <1 1 1> <1 1 0> 0.338 311.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.341 251.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.344 218.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.351 62.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.359 311.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.375 220.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.382 163.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.395 314.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.405 89.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.410 44.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 51 51 0 0 0
51 210 51 0 0 0
51 51 210 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
5.3 -1 -1 0 0 0
-1 5.3 -1 0 0 0
-1 -1 5.3 0 0 0
0 0 0 21.5 0 0
0 0 0 0 21.5 0
0 0 0 0 0 21.5
Shear Modulus GV
60 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Hg
Final Energy/Atom
-6.6659 eV
Corrected Energy
-53.3275 eV
-53.3275 eV = -53.3275 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639315
  • 104375

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)