material

Nd2O3

ID:

mp-1045

DOI:

10.17188/1187129


Tags: Neodymium oxide - C Neodymium oxide

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
-3.799 eV

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

Energy Above Hull / Atom
0.000 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
6.40 g/cm3

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

Decomposes To
Stable
Band Gap
3.708 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
Ia3 [206]
Hall
-I 2b 2c 3
Point Group
m3
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%)

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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 250.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.016 176.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.018 125.0
Mg (mp-153) <1 0 0> <1 0 0> 0.042 250.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.051 125.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.056 250.0
GaN (mp-804) <1 1 0> <1 1 0> 0.071 176.8
WS2 (mp-224) <0 0 1> <1 1 0> 0.104 176.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.104 176.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.108 125.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.111 176.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.140 176.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.143 125.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.181 250.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.199 176.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.240 125.0
GaN (mp-804) <1 0 0> <1 0 0> 0.264 250.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.270 176.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.277 125.0
AlN (mp-661) <1 0 1> <1 1 0> 0.292 176.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.312 176.8
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.352 125.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.358 125.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.426 176.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.445 250.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.549 125.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.635 125.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 98 98 0 0 0
98 180 98 0 0 0
98 98 180 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
9 -3.2 -3.2 0 0 0
-3.2 9 -3.2 0 0 0
-3.2 -3.2 9 0 0 0
0 0 0 17.3 0 0
0 0 0 0 17.3 0
0 0 0 0 0 17.3
Shear Modulus GV
51 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: O Nd_3
Final Energy/Atom
-8.2453 eV
Corrected Energy
-346.6668 eV
-346.6668 eV = -329.8119 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 645664
  • 96204

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)