material

La2O3

ID:

mp-33032

DOI:

10.17188/1206467


Material Details

Final Magnetic Moment
-0.318 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
-3.006 eV

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

Energy Above Hull / Atom
0.889 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
5.66 g/cm3

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

Decomposes To
La2O3
Band Gap
0.001 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
C (mp-66) <1 1 0> <1 1 0> 0.000 325.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.000 104.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 188.2
Cu (mp-30) <1 0 0> <1 0 0> 0.001 104.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 144.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 325.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.006 325.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.007 83.6
GaN (mp-804) <1 0 1> <1 0 0> 0.017 230.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.022 177.4
BN (mp-984) <1 1 1> <1 0 0> 0.031 271.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.033 325.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.035 108.6
Ge (mp-32) <1 0 0> <1 0 0> 0.040 167.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.040 108.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.040 88.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.044 271.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.051 108.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.055 325.2
C (mp-48) <1 0 0> <1 0 0> 0.062 230.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.065 355.4
GaN (mp-804) <0 0 1> <1 1 1> 0.070 36.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.081 271.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.091 325.2
CdS (mp-672) <1 1 1> <1 1 0> 0.093 207.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.094 325.2
Ag (mp-124) <1 1 0> <1 1 0> 0.096 266.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.097 118.3
CdS (mp-672) <0 0 1> <1 1 1> 0.101 108.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.103 167.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.108 88.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.114 325.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.115 104.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.118 325.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.125 88.7
AlN (mp-661) <0 0 1> <1 1 1> 0.133 108.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.144 253.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.148 108.6
C (mp-48) <1 1 0> <1 1 0> 0.154 266.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.156 88.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.156 167.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.157 144.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.160 146.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.163 104.5
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.167 118.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.167 236.5
C (mp-48) <0 0 1> <1 1 0> 0.168 147.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.168 271.8
WS2 (mp-224) <1 0 0> <1 1 1> 0.178 181.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.182 188.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 47 47 0 -0 -0
47 210 47 -0 0 0
47 47 210 0 -0 0
0 -0 0 17 0 0
-0 0 -0 0 17 0
-0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
5.2 -1 -1 0 0 0
-1 5.2 -1 0 0 0
-1 -1 5.2 0 0 0
0 0 0 57.3 0 0
0 0 0 0 57.3 0
0 0 0 0 0 57.3
Shear Modulus GV
43 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
3.45
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: La O
Final Energy/Atom
-7.5158 eV
Corrected Energy
-39.6859 eV
-39.6859 eV = -37.5790 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)