material

Li2HfO3

ID:

mp-770997

DOI:

10.17188/1300238


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
-3.173 eV

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

Energy Above Hull / Atom
0.009 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
6.42 g/cm3

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

Decomposes To
Li2HfO3
Band Gap
4.119 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.013 317.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.013 317.3
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.017 251.2
TiO2 (mp-390) <1 1 0> <0 1 0> 0.019 208.2
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.024 251.2
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.030 250.1
Mg (mp-153) <1 1 0> <1 0 0> 0.031 145.4
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.032 179.5
LiF (mp-1138) <1 1 1> <1 1 0> 0.033 260.4
MgO (mp-1265) <1 1 1> <0 1 1> 0.033 250.1
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.036 178.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.041 145.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.046 145.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.046 158.6
TiO2 (mp-390) <1 0 0> <1 0 1> 0.047 224.4
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.048 260.4
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.057 89.2
Fe2O3 (mp-24972) <1 1 1> <1 1 -1> 0.058 247.7
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.060 198.1
Ni (mp-23) <1 0 0> <0 1 0> 0.061 148.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.062 44.9
InP (mp-20351) <1 0 0> <1 0 0> 0.064 105.8
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.066 250.1
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.067 250.1
InSb (mp-20012) <1 0 0> <1 0 -1> 0.073 356.6
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.080 178.5
Mg (mp-153) <1 0 0> <1 0 0> 0.082 66.1
LaF3 (mp-905) <0 0 1> <1 0 -1> 0.082 317.0
CdTe (mp-406) <1 0 0> <1 0 -1> 0.088 356.6
NdGaO3 (mp-3196) <1 0 1> <1 0 -1> 0.101 158.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.102 317.3
Mg (mp-153) <1 0 1> <1 1 0> 0.104 130.2
BN (mp-984) <1 0 0> <1 0 0> 0.105 211.5
AlN (mp-661) <1 0 0> <1 0 0> 0.107 79.3
Cu (mp-30) <1 1 0> <1 1 0> 0.107 130.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.108 251.2
WS2 (mp-224) <1 0 0> <0 1 0> 0.116 89.2
Au (mp-81) <1 0 0> <1 0 0> 0.123 52.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.130 251.2
Te2W (mp-22693) <1 0 1> <1 0 0> 0.139 198.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.141 145.4
AlN (mp-661) <0 0 1> <1 0 0> 0.150 119.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.151 224.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.157 195.3
DyScO3 (mp-31120) <1 1 1> <1 0 -1> 0.158 277.3
GaTe (mp-542812) <0 0 1> <1 0 1> 0.161 224.4
CdS (mp-672) <0 0 1> <1 0 0> 0.162 92.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.166 238.0
InSb (mp-20012) <1 1 0> <1 0 -1> 0.172 317.0
SiC (mp-8062) <1 1 1> <1 0 1> 0.174 134.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
169 80 42 0 -2 0
80 355 63 0 -1 0
42 63 299 0 -1 0
0 0 0 96 0 -1
-2 -1 -1 0 6 0
0 0 0 -1 0 87
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.4 -0.6 0 2.5 0
-1.4 3.2 -0.5 0 0 0
-0.6 -0.5 3.5 0 0.1 0
0 0 0 10.4 0 0.1
2.5 0 0.1 0 178.1 0
0 0 0 0.1 0 11.5
Shear Modulus GV
80 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
12.91
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Li_sv Hf_pv O
Final Energy/Atom
-7.5853 eV
Corrected Energy
-47.6187 eV
-47.6187 eV = -45.5119 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)