material

HfZn2

ID:

mp-514

DOI:

10.17188/1263100


Tags: Hafnium zinc (1/2)

Material Details

Final Magnetic Moment
1.584 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
-0.211 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
10.32 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 108.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.001 153.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 216.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.005 93.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.008 270.5
C (mp-66) <1 0 0> <1 0 0> 0.009 216.4
C (mp-66) <1 1 0> <1 1 0> 0.009 306.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.011 216.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.014 76.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.014 93.7
Si (mp-149) <1 0 0> <1 0 0> 0.018 270.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.021 270.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 270.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.042 229.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.043 281.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.048 93.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.050 270.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.056 281.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.057 153.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.068 216.4
Mg (mp-153) <1 1 0> <1 1 0> 0.083 229.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.084 54.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.101 270.5
GaN (mp-804) <1 0 0> <1 0 0> 0.108 270.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.113 270.5
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.133 281.2
Mg (mp-153) <0 0 1> <1 1 0> 0.134 306.1
InP (mp-20351) <1 1 1> <1 1 0> 0.135 306.1
Ni (mp-23) <1 1 1> <1 1 1> 0.144 281.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.157 216.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.173 306.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.174 54.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.174 306.1
InP (mp-20351) <1 1 0> <1 1 0> 0.183 153.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.184 216.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.205 229.6
GaN (mp-804) <1 1 0> <1 1 0> 0.206 229.6
Ge (mp-32) <1 0 0> <1 0 0> 0.219 270.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.221 108.2
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.239 229.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.245 76.5
Mg (mp-153) <1 0 0> <1 1 0> 0.255 229.6
AlN (mp-661) <1 1 1> <1 1 0> 0.259 229.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.265 54.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.271 108.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.274 153.0
Al (mp-134) <1 0 0> <1 0 0> 0.276 216.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.277 229.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.284 229.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.327 306.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 77 77 0 0 0
77 186 77 0 0 0
77 77 186 0 0 0
0 0 0 60 0 0
0 0 0 0 60 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.1 -2.1 0 0 0
-2.1 7.1 -2.1 0 0 0
-2.1 -2.1 7.1 0 0 0
0 0 0 16.5 0 0
0 0 0 0 16.5 0
0 0 0 0 0 16.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zn Hf_pv
Final Energy/Atom
-4.3767 eV
Corrected Energy
-26.2604 eV
-26.2604 eV = -26.2604 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 639017
  • 104292

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)