material

Nd2O3
ID:

mp-7954
DOI:

10.17188/1307860

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
-3.576 eV

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

Energy Above Hull / Atom
0.215 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
5.28 g/cm3

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

Decomposes To
Nd2O3
Band Gap
1.580 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 26867 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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%)

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) <0 0 1> <0 0 1> 98.8
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 142.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 230.4
AlN (mp-661) <0 0 1> <1 1 0> 34.4
AlN (mp-661) <1 0 0> <1 0 0> 79.3
AlN (mp-661) <1 0 1> <1 0 0> 138.8
AlN (mp-661) <1 1 0> <0 0 1> 164.6
AlN (mp-661) <1 1 1> <1 1 1> 142.7
CeO2 (mp-20194) <1 0 0> <1 0 1> 153.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 164.6
GaAs (mp-2534) <1 0 0> <1 0 1> 307.5
GaAs (mp-2534) <1 1 1> <0 0 1> 230.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 39.7
BaF2 (mp-1029) <1 1 0> <1 0 0> 218.2
GaN (mp-804) <0 0 1> <1 0 0> 178.5
GaN (mp-804) <1 0 0> <1 1 0> 34.4
GaN (mp-804) <1 0 1> <0 0 1> 131.7
GaN (mp-804) <1 1 0> <0 0 1> 230.4
GaN (mp-804) <1 1 1> <1 0 1> 153.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 296.3
SiO2 (mp-6930) <1 0 0> <1 1 1> 333.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 317.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 238.0
SiO2 (mp-6930) <1 1 1> <0 0 1> 263.4
KCl (mp-23193) <1 0 0> <1 1 0> 206.1
KCl (mp-23193) <1 1 0> <1 1 1> 285.5
KCl (mp-23193) <1 1 1> <0 0 1> 296.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 218.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 171.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 103.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 317.4
DyScO3 (mp-31120) <1 0 1> <1 1 0> 274.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 307.5
InAs (mp-20305) <1 0 0> <0 0 1> 263.4
InAs (mp-20305) <1 1 0> <1 0 0> 158.7
InAs (mp-20305) <1 1 1> <1 1 1> 333.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 307.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 230.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 257.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 158.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 333.1
CdS (mp-672) <0 0 1> <0 0 1> 296.3
CdS (mp-672) <1 0 0> <1 1 1> 142.7
CdS (mp-672) <1 0 1> <1 0 0> 257.8
LiF (mp-1138) <1 0 0> <1 0 1> 153.7
LiF (mp-1138) <1 1 0> <1 0 0> 158.7
LiF (mp-1138) <1 1 1> <1 0 0> 337.2
Te2W (mp-22693) <0 0 1> <0 0 1> 65.8
Te2W (mp-22693) <0 1 0> <1 0 0> 218.2
Te2W (mp-22693) <1 0 0> <1 0 1> 192.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
123 75 39 0 0 0
75 123 39 0 0 0
39 39 310 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
13.1 -7.8 -0.7 0 0 0
-7.8 13.1 -0.7 0 0 0
-0.7 -0.7 3.4 0 0 0
0 0 0 32.5 0 0
0 0 0 0 32.5 0
0 0 0 0 0 41.9
Shear Modulus GV
44 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
2.04
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2PdCl4 (mp-29359) 0.7248 0.000 3
Li2CuS2 (mp-752881) 0.6274 0.087 3
La2O3 (mp-553347) 0.0577 0.240 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

10.1016/j.apcata.2003.09.035
The catalysts composed of Pt, PdO and Al2O3, and/or Nd2O3 and La2O3 (weight ratios 5:23:100:3:3) and of Pt, PdO, Al2O3 and/or ZrO2, Nd2O3 and La2O3 (weight ratios 5:23:80:20:2.4:2.4) were prepared. - [...]
10.1016/j.apcata.2008.12.028
Mixed oxides of Nd and alkaline earth elements (AEE) were prepared following two different procedures. Firstly, three samples (designated as MgNdEv, CaNdEv, and SrNdEv) were prepared starting from [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Nd2O3.

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: Nd_3 O
Final Energy/Atom
-8.0303 eV
Corrected Energy
-42.2585 eV
-42.2585 eV = -40.1517 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 26867
Submitted by
User remarks:
  • Neodymium 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)