material

NdCl3

ID:

mp-23183

DOI:

10.17188/1199304


Tags: Neodymium chloride

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
-2.734 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
3.97 g/cm3

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

Decomposes To
Stable
Band Gap
4.300 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 49.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.001 196.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.002 128.4
C (mp-48) <1 1 0> <1 1 0> 0.005 166.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 196.7
Al (mp-134) <1 1 1> <0 0 1> 0.008 196.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.014 176.2
CdS (mp-672) <1 0 1> <1 0 1> 0.014 293.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.017 278.0
Mg (mp-153) <1 1 1> <1 1 0> 0.018 333.6
GaN (mp-804) <1 1 1> <1 1 0> 0.018 333.6
PbS (mp-21276) <1 1 0> <1 0 0> 0.021 256.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.022 344.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.029 192.6
SiC (mp-7631) <1 0 0> <1 0 1> 0.030 234.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.033 224.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.038 147.5
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.042 117.5
CdS (mp-672) <0 0 1> <0 0 1> 0.043 196.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.043 160.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.044 96.3
Ni (mp-23) <1 1 1> <1 0 0> 0.045 64.2
C (mp-66) <1 0 0> <1 1 0> 0.046 166.8
Ge (mp-32) <1 0 0> <1 1 0> 0.046 166.8
LiF (mp-1138) <1 0 0> <1 1 0> 0.047 166.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.049 256.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.051 256.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.052 96.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.052 128.4
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.056 160.5
GaAs (mp-2534) <1 0 0> <1 1 0> 0.058 166.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.069 245.9
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.070 222.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.073 166.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.078 321.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.082 288.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.086 245.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.086 256.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.087 256.8
Mg (mp-153) <1 0 1> <1 0 0> 0.090 353.1
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.090 222.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.092 224.7
InSb (mp-20012) <1 1 0> <0 0 1> 0.094 245.9
GaN (mp-804) <1 0 1> <0 0 1> 0.095 245.9
C (mp-48) <0 0 1> <1 0 0> 0.096 32.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.101 196.7
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.105 234.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.120 256.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.121 321.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 17 32 0 0 0
17 48 32 0 0 0
32 32 68 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
31 -2 -13.7 0 0 0
-2 31 -13.7 0 0 0
-13.7 -13.7 27.7 0 0 0
0 0 0 38.4 0 0
0 0 0 0 38.4 0
0 0 0 0 0 65.9
Shear Modulus GV
19 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.81
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cl Nd_3
Final Energy/Atom
-4.8656 eV
Corrected Energy
-38.9251 eV
-38.9251 eV = -38.9251 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31577
  • 23147

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)