material

Hf3ZnN

ID:

mp-1014252

DOI:

10.17188/1337316


Material Details

Final Magnetic Moment
0.001 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
-0.967 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
12.33 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <0 1 1> 0.013 238.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.030 149.9
GaSe (mp-1943) <1 1 0> <0 1 0> 0.041 117.4
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.056 262.3
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.066 238.0
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.074 106.5
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.080 205.4
CdS (mp-672) <1 0 1> <0 1 0> 0.083 293.5
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.085 205.4
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.105 205.4
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.111 106.5
AlN (mp-661) <1 0 1> <1 0 1> 0.117 106.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.120 299.1
AlN (mp-661) <1 0 0> <0 1 0> 0.120 234.8
WS2 (mp-224) <1 1 0> <0 1 1> 0.122 238.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.124 262.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.125 205.4
ZnO (mp-2133) <1 0 0> <0 1 0> 0.129 88.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.135 205.4
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.135 322.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.136 112.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.137 37.5
GaSe (mp-1943) <1 1 1> <0 1 0> 0.143 117.4
Al (mp-134) <1 1 1> <0 0 1> 0.150 112.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.157 146.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.158 187.4
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.166 238.0
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.167 58.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.182 337.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.201 190.4
BN (mp-984) <1 0 1> <0 0 1> 0.209 299.8
MgO (mp-1265) <1 1 0> <0 1 1> 0.260 285.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.261 207.9
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.262 142.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.280 187.4
CdS (mp-672) <1 1 0> <0 1 0> 0.294 352.1
C (mp-66) <1 1 0> <0 1 1> 0.296 142.8
InAs (mp-20305) <1 1 1> <0 1 0> 0.298 264.1
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.306 264.1
GaN (mp-804) <1 0 0> <0 1 0> 0.307 322.8
CsI (mp-614603) <1 1 0> <0 0 1> 0.310 262.3
CdS (mp-672) <0 0 1> <0 1 0> 0.312 293.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.315 88.0
BN (mp-984) <0 0 1> <0 1 0> 0.319 88.0
C (mp-66) <1 1 1> <0 1 0> 0.327 88.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.331 262.3
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.332 322.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.340 299.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.344 88.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.351 199.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 92 83 0 0 0
92 221 111 0 0 0
83 111 285 0 0 0
0 0 0 110 0 0
0 0 0 0 93 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.4 -0.7 0 0 0
-1.4 6.1 -2 0 0 0
-0.7 -2 4.5 0 0 0
0 0 0 9.1 0 0
0 0 0 0 10.8 0
0 0 0 0 0 11.7
Shear Modulus GV
91 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Zn N
Final Energy/Atom
-8.7842 eV
Corrected Energy
-87.8424 eV
-87.8424 eV = -87.8424 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • {Ti,Zr,Hf}-Zn-N piezoelectricity study
  • MP user submission

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)