material

ZrHg3
ID:

mp-1608
DOI:

10.17188/1191551

Tags: High pressure experimental phase Mercury zirconium (3/1)

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
Non-magnetic
Formation Energy / Atom
-0.062 eV

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

Energy Above Hull / Atom
0.024 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
12.98 g/cm3

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

Decomposes To
ZrHg + Hg
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
Pm3m [221]
Hall
-P 4 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 ↑ ↓

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]
ZnTe (mp-2176) <1 1 1> <1 0 0> -0.006 198.9
InAs (mp-20305) <1 1 1> <1 0 0> -0.005 198.9
Ni (mp-23) <1 1 1> <1 0 0> -0.005 298.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 253.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.003 238.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 84.4
Si (mp-149) <1 1 0> <1 1 0> 0.004 84.4
Al (mp-134) <1 1 0> <1 1 0> 0.004 253.1
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.011 139.2
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.012 225.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.018 159.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.020 253.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.025 79.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.026 179.0
Te2W (mp-22693) <1 0 0> <1 1 0> 0.028 196.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.031 39.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.032 258.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.035 318.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.035 56.2
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.040 172.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.040 159.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.041 318.2
CdSe (mp-2691) <1 1 1> <1 0 0> 0.043 198.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.043 119.3
InP (mp-20351) <1 0 0> <1 0 0> 0.043 179.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.046 179.0
BN (mp-984) <0 0 1> <1 0 0> 0.047 99.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.050 198.9
Ni (mp-23) <1 0 0> <1 0 0> 0.055 99.4
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.058 137.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.058 196.9
Si (mp-149) <1 0 0> <1 1 1> 0.058 241.1
C (mp-48) <1 0 1> <1 1 0> 0.059 337.5
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.063 241.1
LaF3 (mp-905) <0 0 1> <1 1 1> 0.063 137.8
GaSb (mp-1156) <1 1 1> <1 0 0> 0.066 198.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.067 253.1
Mg (mp-153) <1 1 0> <1 1 1> 0.070 172.2
Mg (mp-153) <1 0 0> <1 0 0> 0.075 99.4
Cu (mp-30) <1 1 1> <1 1 0> 0.081 112.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.083 238.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.085 309.4
AlN (mp-661) <1 1 0> <1 0 0> 0.085 298.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.085 253.1
GaTe (mp-542812) <0 0 1> <1 1 0> 0.090 225.0
PbSe (mp-2201) <1 1 1> <1 0 0> 0.102 198.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.103 281.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.112 84.4
Cu (mp-30) <1 1 0> <1 1 0> 0.117 56.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.119 119.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
81 82 82 0 0 0
82 81 82 0 0 0
82 82 81 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
-612.2 308.1 308.1 0 0 0
308.1 -612.2 308.1 0 0 0
308.1 308.1 -612.2 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 24.4
Shear Modulus GV
24 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
-93.05
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
TmTl3 (mp-817) 0.0000 0.000 2
ScGa3 (mp-932) 0.0000 0.000 2
SmAs3 (mp-978502) 0.0000 0.237 2
UTl3 (mp-21844) 0.0000 0.241 2
La3Tl (mp-371) 0.0000 0.000 2
Na (mp-974558) 0.0000 0.003 1
Br (mp-998870) 0.0000 0.656 1
Mn (mp-8634) 0.0000 0.075 1
Pb (mp-20483) 0.0000 0.000 1
Cu (mp-30) 0.0000 0.000 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: Zr_sv Hg
Final Energy/Atom
-2.4264 eV
Corrected Energy
-9.7057 eV
-9.7057 eV = -9.7057 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 639314
  • 104376
Submitted by
User remarks:
  • High pressure experimental phase
  • Mercury zirconium (3/1)

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)