material

HfZn3
ID:

mp-866108
DOI:

10.17188/1311366

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
-0.204 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
9.58 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
LaF3 (mp-905) <1 1 1> <0 0 1> -0.249 207.1
Ni (mp-23) <1 1 0> <0 0 1> -0.226 207.1
Ni (mp-23) <1 0 0> <0 0 1> -0.175 147.9
LaF3 (mp-905) <1 0 0> <0 0 1> -0.144 266.3
Cu (mp-30) <1 1 0> <0 0 1> -0.049 147.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 207.1
Si (mp-149) <1 1 1> <0 0 1> 0.000 207.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.002 118.3
C (mp-66) <1 1 1> <0 0 1> 0.004 88.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.006 307.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 77.0
Mg (mp-153) <1 0 0> <1 1 1> 0.007 266.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 88.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 88.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.013 222.1
TiO2 (mp-390) <1 1 0> <1 0 1> 0.017 156.6
InAs (mp-20305) <1 0 0> <1 1 0> 0.018 266.6
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.020 266.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.022 222.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.025 307.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.033 266.3
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.036 153.9
LiF (mp-1138) <1 0 0> <1 0 1> 0.038 117.5
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.040 88.8
LaF3 (mp-905) <1 0 1> <1 0 0> 0.044 282.2
AlN (mp-661) <1 0 1> <1 0 1> 0.046 195.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.047 333.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.048 128.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.050 177.5
BN (mp-984) <0 0 1> <1 0 0> 0.050 77.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.051 205.2
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.052 266.9
Ge (mp-32) <1 1 0> <1 0 1> 0.057 234.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.061 311.0
BN (mp-984) <1 0 1> <1 1 1> 0.062 160.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.076 307.8
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.085 179.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.086 195.8
CdSe (mp-2691) <1 0 0> <1 1 0> 0.086 266.6
C (mp-66) <1 0 0> <0 0 1> 0.086 207.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.092 333.5
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.093 352.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.098 282.2
Mg (mp-153) <1 0 1> <1 0 0> 0.103 205.2
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.107 311.0
Ag (mp-124) <1 1 1> <0 0 1> 0.108 29.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.109 266.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.111 205.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.111 266.6
GaSb (mp-1156) <1 0 0> <1 1 0> 0.113 266.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
109 128 69 0 0 0
128 109 69 0 0 0
69 69 176 0 0 0
0 0 0 40 0 0
0 0 0 0 40 0
0 0 0 0 0 -9
Compliance Tensor Sij (10-12Pa-1)
-23.9 29.4 -2.2 0 0 0
29.4 -23.9 -2.2 0 0 0
-2.2 -2.2 7.4 0 0 0
0 0 0 25 0 0
0 0 0 0 25 0
0 0 0 0 0 -106.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
-35 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
-6 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
-8.27
Poisson's Ratio
0.53

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.5822 0.028 4
CrFeCoNi (mp-1012640) 0.4360 0.065 4
CrFeCoNi (mp-1096923) 0.5273 0.193 4
SmCd3 (mp-979465) 0.0672 0.000 2
Ac3Hg (mp-985291) 0.1105 0.068 2
Sr3As (mp-971740) 0.1134 0.376 2
PuAu3 (mp-861592) 0.0825 0.000 2
ScZn3 (mp-862260) 0.0800 0.000 2
Hg (mp-975272) 0.3946 0.001 1
K (mp-972981) 0.4278 0.008 1
Tl (mp-972351) 0.3677 0.000 1
Hg (mp-569360) 0.3578 0.001 1
Eu (mp-1057315) 0.4128 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: Hf_pv Zn
Final Energy/Atom
-3.6383 eV
Corrected Energy
-29.1060 eV
-29.1060 eV = -29.1060 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)