material

La2O3

ID:

mp-1968

DOI:

10.17188/1194889


Tags: Lanthanum oxide - A-form Lanthanum oxide - A-form, HT Lanthanum oxide - A Lanthanum oxide Lanthanum oxide - alpha

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
Unknown
Formation Energy / Atom
-3.870 eV

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

Energy Above Hull / Atom
0.024 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
6.52 g/cm3

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

Decomposes To
La2O3
Band Gap
3.829 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
P3m1 [164]
Hall
-P 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 ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 94.0
AlN (mp-661) <0 0 1> <0 0 1> 0.001 161.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 94.0
Ni (mp-23) <1 1 1> <0 0 1> 0.004 255.2
TiO2 (mp-390) <1 0 1> <1 0 1> 0.009 278.0
C (mp-48) <1 0 1> <1 0 0> 0.010 219.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.021 94.0
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.027 222.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.037 107.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.040 219.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.043 73.0
GaSb (mp-1156) <1 1 0> <1 0 0> 0.046 219.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.046 120.9
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.051 132.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.056 219.1
AlN (mp-661) <1 0 1> <1 0 1> 0.059 194.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.069 214.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.073 194.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.079 174.6
TePb (mp-19717) <1 1 0> <1 0 1> 0.083 305.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.083 305.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.087 214.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.087 214.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.089 214.9
InP (mp-20351) <1 1 0> <0 0 1> 0.096 201.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.098 219.1
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.100 126.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.100 214.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.103 214.9
C (mp-48) <1 0 0> <1 0 0> 0.107 97.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.109 194.7
Ge (mp-32) <1 1 1> <0 0 1> 0.114 174.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.116 219.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.119 241.8
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.128 278.0
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.130 282.1
ZnO (mp-2133) <1 1 0> <1 0 1> 0.131 305.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.134 194.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.135 161.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.140 278.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.148 214.9
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.149 243.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.153 219.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.159 194.7
C (mp-48) <0 0 1> <0 0 1> 0.159 161.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.161 194.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.165 333.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.178 282.1
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.197 221.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.199 214.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
199 119 79 -32 -0 0
119 199 79 32 0 0
79 79 132 0 0 0
-32 32 0 56 0 0
-0 0 0 0 56 -32
0 0 0 0 -32 40
Compliance Tensor Sij (10-12Pa-1)
13.8 -9.3 -2.7 13 0 0
-9.3 13.8 -2.7 -13 0 0
-2.7 -2.7 10.8 0 0 0
13 -13 0 32.4 0 0
0 0 0 0 32.4 26
0 0 0 0 26 46.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
3.65
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: O La
Final Energy/Atom
-8.3806 eV
Corrected Energy
-44.0100 eV
-44.0100 eV = -41.9032 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56771
  • 96196
  • 56166
  • 100204
  • 160205
  • 100205
  • 151763
  • 24693
  • 154586

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)