material

ZrHg3
ID:

mp-1608
DOI:

10.17188/1191551

Tags: 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
NM
Formation Energy / Atom
-0.061 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

Electronic Structure

Topological data for ICSD ID 104376 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point 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]
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)
-605.7 304.9 304.9 0 0 0
304.9 -605.7 304.9 0 0 0
304.9 304.9 -605.7 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
-92.17
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.000 3
LiCa6Ge (mp-12609) 0.0000 0.180 3
GaFeNi2 (mp-1065359) 0.0412 0.066 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.118 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
TmTl3 (mp-817) 0.0000 0.000 2
ScGa3 (mp-932) 0.0000 0.000 2
SmAs3 (mp-978502) 0.0000 0.242 2
UTl3 (mp-21844) 0.0000 0.212 2
La3Tl (mp-371) 0.0000 0.000 2
Na (mp-974558) 0.0000 0.001 1
Br (mp-998870) 0.0000 0.666 1
Mn (mp-8634) 0.0000 0.083 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
-2.4252 eV
Corrected Energy
-9.7007 eV
-9.7007 eV = -9.7007 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:
  • 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)