material

Lu2O3
ID:

mp-13068
DOI:

10.17188/1189363

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
NM
Formation Energy / Atom
-4.041 eV

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

Energy Above Hull / Atom
0.092 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
10.39 g/cm3

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

Decomposes To
Lu2O3
Band Gap
4.088 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

Electronic Structure

Band Structure and Density of States

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

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 297.6
AlN (mp-661) <0 0 1> <0 0 1> 33.1
AlN (mp-661) <1 0 0> <1 1 0> 106.9
AlN (mp-661) <1 1 1> <0 0 1> 143.3
GaAs (mp-2534) <1 0 0> <1 0 0> 164.6
GaAs (mp-2534) <1 1 0> <1 1 0> 142.6
GaAs (mp-2534) <1 1 1> <0 0 1> 176.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 198.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 209.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 77.2
GaN (mp-804) <1 0 1> <0 0 1> 132.3
GaN (mp-804) <1 1 0> <0 0 1> 231.5
AlN (mp-661) <1 0 1> <1 0 0> 123.5
AlN (mp-661) <1 1 0> <1 0 1> 210.1
CeO2 (mp-20194) <1 0 0> <1 1 1> 149.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 165.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 209.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 275.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 246.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 185.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 106.9
GaN (mp-804) <0 0 1> <0 0 1> 77.2
GaN (mp-804) <1 0 0> <1 0 1> 70.0
GaN (mp-804) <1 1 1> <1 1 1> 149.2
DyScO3 (mp-31120) <0 1 0> <1 1 1> 223.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 210.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 185.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 164.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 329.2
InAs (mp-20305) <1 1 0> <1 1 0> 106.9
InAs (mp-20305) <1 1 1> <0 0 1> 209.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 210.1
SiO2 (mp-6930) <1 1 1> <1 1 1> 261.2
KCl (mp-23193) <1 0 0> <1 0 1> 256.8
KCl (mp-23193) <1 1 1> <0 0 1> 209.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 61.7
InAs (mp-20305) <1 0 0> <1 0 0> 226.4
CdS (mp-672) <1 1 1> <0 0 1> 264.6
LiF (mp-1138) <1 1 1> <1 1 0> 178.2
Te2W (mp-22693) <0 1 0> <1 0 0> 164.6
Te2W (mp-22693) <0 1 1> <0 0 1> 176.4
Te2W (mp-22693) <1 0 0> <1 1 0> 285.1
Te2W (mp-22693) <1 1 1> <0 0 1> 110.2
TePb (mp-19717) <1 0 0> <1 0 1> 256.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 11.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 164.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 55.1
Te2Mo (mp-602) <1 1 0> <1 1 1> 186.5
Ag (mp-124) <1 1 1> <1 1 0> 178.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 164.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
268 148 106 62 0 0
148 268 106 -62 0 0
106 106 200 0 0 0
62 -62 0 86 0 0
0 0 0 0 86 62
0 0 0 0 62 60
Compliance Tensor Sij (10-12Pa-1)
17.7 -14.4 -1.8 -23 0 0
-14.4 17.7 -1.8 23 0 0
-1.8 -1.8 6.9 0 0 0
-23 23 0 44.7 0 0
0 0 0 0 44.7 -46.1
0 0 0 0 -46.1 64.3
Shear Modulus GV
71 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
155 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
11.73
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf(CuP)2 (mp-15986) 0.1875 0.000 3
Zr(CuP)2 (mp-8219) 0.0973 0.000 3
Sm(MgSb)2 (mp-1068052) 0.1784 0.027 3
Yb(ZnP)2 (mp-9582) 0.1964 0.000 3
U(CuAs)2 (mp-1069723) 0.1798 0.094 3
Li6Mn(FeO3)2 (mp-764386) 0.3498 0.040 4
LiFeCuS2 (mp-755288) 0.4129 0.262 4
Y2O3 (mp-13061) 0.0264 0.072 2
Dy2O3 (mp-13064) 0.0587 0.062 2
Ho2O3 (mp-13065) 0.0431 0.068 2
Er2O3 (mp-13066) 0.0359 0.074 2
Tm2O3 (mp-13067) 0.0263 0.080 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-006-0949-z
SN282 was obtained from Kyocera Industrial Ceramics Corp. It was fabricated by cold isostatic pressing of Si3N4 powders with 5.35wt% Lu2O3 for improved green density followed by reactive sintering. [...]
10.1016/j.cplett.2003.12.015
The Z-LGO powder samples were synthesized by the solid-state reaction method. The precursors Lu2O3, Ga2O3 and ZnO (Wako, purity: 99.9%) in the molar ratio of 1:1:2 were mixed and calcined at 1150 C f [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Lu2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Lu_3 O
Final Energy/Atom
-8.3965 eV
Corrected Energy
-44.0437 eV
Uncorrected energy = -41.9827 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -44.0437 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 160217
Submitted by
User remarks:
  • Lutetium oxide - A

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)