material

ZrZn3

ID:

mp-864889

DOI:

10.17188/1310201


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
Non-magnetic
Formation Energy / Atom
-0.280 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
7.25 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

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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 210.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 120.2
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.002 313.2
Ag (mp-124) <1 1 1> <0 0 1> 0.003 30.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 210.3
Au (mp-81) <1 1 1> <0 0 1> 0.005 30.0
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.007 268.4
InAs (mp-20305) <1 0 0> <1 1 0> 0.011 268.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.011 223.7
Cu (mp-30) <1 1 1> <0 0 1> 0.016 90.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.018 310.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.021 310.0
CdSe (mp-2691) <1 0 0> <1 1 0> 0.025 268.4
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.027 323.4
Mg (mp-153) <1 0 1> <1 0 0> 0.027 206.6
Cu (mp-30) <1 0 0> <0 0 1> 0.031 210.3
Mg (mp-153) <1 0 0> <1 1 1> 0.041 269.5
GaSb (mp-1156) <1 0 0> <1 1 0> 0.043 268.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.050 210.3
GaSe (mp-1943) <1 1 0> <1 0 0> 0.056 232.5
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.058 206.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.060 268.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.063 77.5
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.064 206.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.064 210.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.068 268.4
PbSe (mp-2201) <1 0 0> <1 1 0> 0.071 268.4
BN (mp-984) <0 0 1> <1 0 0> 0.095 77.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.096 134.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.103 158.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.105 310.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.106 120.2
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.115 268.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.116 210.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.116 335.8
AlN (mp-661) <1 0 1> <1 0 1> 0.118 198.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.122 90.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.125 210.3
Si (mp-149) <1 1 1> <0 0 1> 0.130 210.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.136 206.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.137 335.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.138 210.3
C (mp-48) <1 0 1> <1 0 0> 0.143 180.8
BN (mp-984) <1 0 1> <1 1 1> 0.144 161.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.144 356.6
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.145 155.0
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.146 317.0
SiC (mp-7631) <1 1 0> <1 1 1> 0.149 161.7
GaN (mp-804) <1 0 1> <1 0 0> 0.151 206.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.154 284.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 87 67 0 0 0
87 142 67 0 0 0
67 67 179 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
11.9 -6.3 -2.1 0 0 0
-6.3 11.9 -2.1 0 0 0
-2.1 -2.1 7.1 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 36.5
Shear Modulus GV
40 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Zn
Final Energy/Atom
-3.3718 eV
Corrected Energy
-26.9744 eV
-26.9744 eV = -26.9744 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)