material

LiZnO2

ID:

mp-754344

DOI:

10.17188/1268462


Material Details

Final Magnetic Moment
1.021 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.642 eV

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

Energy Above Hull / Atom
0.081 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
4.59 g/cm3

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

Decomposes To
Li2O2 + ZnO
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 101.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 31.2
AlN (mp-661) <0 0 1> <0 0 1> 0.004 101.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.007 23.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.009 241.8
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.011 75.9
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.012 218.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.014 31.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.015 140.4
CdS (mp-672) <1 0 1> <0 0 1> 0.017 163.8
Ni (mp-23) <1 1 1> <0 0 1> 0.019 148.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.029 280.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.029 218.4
InP (mp-20351) <1 1 0> <1 1 0> 0.031 150.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.035 70.2
GaN (mp-804) <1 1 0> <0 0 1> 0.037 202.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.038 210.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.039 23.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.039 218.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.041 195.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.044 195.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.044 195.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.045 150.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.047 124.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.051 163.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.054 124.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.058 343.2
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.063 163.8
BN (mp-984) <0 0 1> <0 0 1> 0.064 70.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.067 280.8
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.071 249.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.073 218.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.075 150.9
Ni (mp-23) <1 1 0> <0 0 1> 0.079 156.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.081 301.8
GaTe (mp-542812) <0 1 0> <0 0 1> 0.083 187.2
Al (mp-134) <1 1 1> <0 0 1> 0.085 195.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.086 312.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.089 335.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.093 218.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.097 221.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.099 304.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.100 312.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.100 226.4
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.102 75.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.105 273.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.108 217.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.118 343.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.121 101.4
Mg (mp-153) <1 0 0> <0 0 1> 0.126 148.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 84 60 -10 -0 0
84 199 60 10 0 0
60 60 148 0 -0 0
-10 10 0 39 0 0
-0 0 -0 0 39 -10
0 0 0 0 -10 57
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.4 -1.7 2.4 0 0
-2.4 6.7 -1.7 -2.4 0 0
-1.7 -1.7 8.1 0 0 0
2.4 -2.4 0 26.8 0 0
0 0 0 0 26.8 4.7
0 0 0 0 4.7 18.3
Shear Modulus GV
50 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2VO2F (mp-763051) 0.1557 0.007 4
Li2TiCrO4 (mp-773295) 0.1359 0.082 4
Li2TiCrO4 (mp-769990) 0.1700 0.083 4
Li2CrFeO4 (mp-769983) 0.1687 0.003 4
Li2FeCuO4 (mp-773460) 0.1131 0.045 4
MnO (mp-714882) 0.1050 0.000 2
VO (mp-714885) 0.1053 0.030 2
MnS (mp-2065) 0.1100 0.060 2
NiO (mp-715434) 0.1106 0.000 2
CoO (mp-19079) 0.1106 0.020 2
NaLaSe2 (mp-999472) 0.0094 0.000 3
YbNaSe2 (mp-10988) 0.0231 0.196 3
NaCeSe2 (mp-999491) 0.0068 0.000 3
LiScS2 (mp-1001786) 0.0265 0.000 3
LiTiO2 (mp-6944) 0.0275 0.028 3
S (mp-10869) 0.1677 0.622 1
Hg (mp-982872) 0.1368 0.020 1
K (mp-998881) 0.1648 0.116 1
P (mp-604573) 0.1562 0.141 1
Te (mp-10654) 0.1548 0.044 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: Li_sv Zn O
Final Energy/Atom
-4.5543 eV
Corrected Energy
-19.6218 eV
-19.6218 eV = -18.2172 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

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)