material

ZrHg

ID:

mp-2510

DOI:

10.17188/1200492


Tags: Mercury zirconium (1/1)

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
-0.172 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
11.19 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]
Te2W (mp-22693) <1 0 1> <0 0 1> 0.001 100.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.007 80.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.008 90.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.014 210.9
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.019 67.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.024 118.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.028 150.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.038 130.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.039 109.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.057 100.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.058 218.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.063 321.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.067 150.6
C (mp-48) <0 0 1> <1 0 0> 0.073 95.7
BN (mp-984) <1 1 1> <1 0 0> 0.073 68.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.076 130.5
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.077 254.4
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.086 283.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.086 174.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.090 80.3
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.092 50.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.093 54.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.097 271.1
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.100 271.1
AlN (mp-661) <1 1 0> <1 0 1> 0.100 135.7
AlN (mp-661) <0 0 1> <1 0 1> 0.102 17.0
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.103 108.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.103 77.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.107 205.0
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.113 169.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.118 150.6
C (mp-48) <1 1 1> <1 0 0> 0.120 68.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.122 130.5
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.124 135.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.124 135.7
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.126 220.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.127 116.0
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.132 152.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.138 287.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.139 150.6
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.140 140.6
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.140 135.7
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.141 205.0
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.150 251.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.150 150.6
Au (mp-81) <1 1 1> <1 0 0> 0.154 273.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.159 109.3
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.161 169.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.164 210.9
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.164 116.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 102 89 0 0 0
102 107 89 0 0 0
89 89 147 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
102.9 -93.1 -5.9 0 0 0
-93.1 102.9 -5.9 0 0 0
-5.9 -5.9 13.9 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 33.9
Shear Modulus GV
38 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
13.71
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Hg
Final Energy/Atom
-4.5982 eV
Corrected Energy
-18.3930 eV
-18.3930 eV = -18.3930 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639318
  • 104374

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)