material

La3Hf

ID:

mp-973024

DOI:

10.17188/1313995


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
0.193 eV

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

Energy Above Hull / Atom
0.193 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
7.70 g/cm3

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

Decomposes To
La + Hf
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 108.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.002 108.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 132.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.006 132.3
C (mp-66) <1 0 0> <1 0 0> 0.007 25.5
C (mp-66) <1 1 0> <1 1 0> 0.008 36.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.008 108.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.008 203.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.008 127.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.011 108.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.011 132.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.011 308.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.012 44.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.018 229.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.020 127.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.022 176.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.024 229.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.025 127.3
C (mp-66) <1 1 1> <1 0 0> 0.032 178.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.035 127.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.037 229.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.039 178.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.042 152.7
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.043 144.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.043 176.3
AlN (mp-661) <0 0 1> <1 1 1> 0.043 176.3
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.048 178.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.053 308.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.057 108.0
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.058 308.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.059 280.0
InAs (mp-20305) <1 0 0> <1 1 1> 0.068 308.6
Au (mp-81) <1 0 0> <1 0 0> 0.070 229.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.073 308.6
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.073 144.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.073 144.0
GaSe (mp-1943) <0 0 1> <1 1 0> 0.079 252.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.080 108.0
LiF (mp-1138) <1 1 1> <1 1 0> 0.083 144.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.088 308.6
AlN (mp-661) <1 1 0> <1 1 0> 0.093 108.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.099 108.0
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.100 252.0
Mg (mp-153) <1 0 1> <1 0 0> 0.107 280.0
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.113 220.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.114 127.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.115 108.0
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.117 220.4
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.119 264.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.120 330.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 30 30 0 -0 0
30 58 30 0 0 -0
30 30 58 -0 0 0
0 0 -0 28 0 0
-0 0 0 0 28 0
0 -0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
26.1 -8.8 -8.8 0 0 0
-8.8 26.1 -8.8 0 0 0
-8.8 -8.8 26.1 0 0 0
0 0 0 35.7 0 0
0 0 0 0 35.7 0
0 0 0 0 0 35.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
39 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: La Hf_pv
Final Energy/Atom
-5.9902 eV
Corrected Energy
-23.9609 eV
-23.9609 eV = -23.9609 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)