material

Zr3Zn

ID:

mp-972088

DOI:

10.17188/1313722


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
-0.121 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.019 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
6.74 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZrZn + Zr
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.002 301.0
C (mp-66) <1 0 0> <0 0 1> 0.004 166.5
Ge (mp-32) <1 0 0> <0 0 1> 0.005 166.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.010 277.5
C (mp-48) <1 1 0> <0 0 1> 0.018 166.5
C (mp-48) <1 1 1> <0 0 1> 0.020 203.5
C (mp-48) <0 0 1> <1 0 0> 0.026 116.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.036 166.5
BN (mp-984) <1 1 1> <0 0 1> 0.039 203.5
Al (mp-134) <1 0 0> <0 0 1> 0.046 148.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.051 116.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.052 271.8
Ni (mp-23) <1 1 1> <0 0 1> 0.059 148.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.060 314.5
AlN (mp-661) <1 1 1> <0 0 1> 0.062 314.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.069 166.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.070 274.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.073 148.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.075 349.4
KCl (mp-23193) <1 0 0> <1 1 0> 0.079 164.7
Si (mp-149) <1 0 0> <0 0 1> 0.080 148.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.083 77.6
Ni (mp-23) <1 1 0> <1 0 0> 0.086 155.3
AlN (mp-661) <1 1 0> <1 0 1> 0.088 215.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.088 194.1
BN (mp-984) <1 0 0> <1 0 1> 0.099 215.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.101 219.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.103 148.0
GaSe (mp-1943) <1 0 1> <1 1 0> 0.106 274.5
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.107 314.5
CdS (mp-672) <1 1 1> <1 0 1> 0.112 258.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.116 185.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.116 185.0
C (mp-66) <1 1 1> <0 0 1> 0.117 111.0
InP (mp-20351) <1 1 1> <0 0 1> 0.118 185.0
Mg (mp-153) <0 0 1> <0 0 1> 0.119 185.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.120 222.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.121 111.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.127 333.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.129 277.5
CdS (mp-672) <0 0 1> <0 0 1> 0.133 92.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.134 333.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.137 215.0
LiF (mp-1138) <1 1 0> <1 0 1> 0.138 215.0
Al (mp-134) <1 1 1> <1 0 0> 0.139 310.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.145 148.0
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.147 215.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.150 310.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.154 349.4
PbS (mp-21276) <1 1 0> <1 0 0> 0.166 155.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 101 61 0 0 0
101 125 61 0 0 0
61 61 151 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
23.7 -18 -2.3 0 0 0
-18 23.7 -2.3 0 0 0
-2.3 -2.3 8.4 0 0 0
0 0 0 21.4 0 0
0 0 0 0 21.4 0
0 0 0 0 0 14.4
Shear Modulus GV
44 GPa
Bulk Modulus KV
94 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
94 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
2.19
Poisson's Ratio
0.32

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
-6.8507 eV
Corrected Energy
-27.4028 eV
-27.4028 eV = -27.4028 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)