material

NdI3

ID:

mp-864617

DOI:

10.17188/1310023


Material Details

Final Magnetic Moment
-0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.410 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
3.80 g/cm3

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

Decomposes To
Stable
Band Gap
2.013 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/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 111.1
ZnO (mp-2133) <1 1 0> <1 0 1> 0.000 120.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 111.1
Al (mp-134) <1 1 1> <0 0 1> 0.003 111.1
Mg (mp-153) <1 0 0> <1 0 0> 0.004 280.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.005 327.1
Ge (mp-32) <1 0 0> <1 0 0> 0.007 327.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.010 111.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.011 327.1
C (mp-66) <1 1 0> <1 0 0> 0.014 140.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.015 327.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.015 111.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.015 327.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 327.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.018 111.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.019 327.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.022 327.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.025 327.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.030 161.9
GaN (mp-804) <1 1 1> <1 1 0> 0.031 242.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.032 280.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.034 280.3
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.034 233.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.037 233.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.040 140.2
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.041 140.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.042 327.1
Ag (mp-124) <1 1 0> <1 1 0> 0.054 242.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.054 327.1
Ag (mp-124) <1 0 0> <1 0 0> 0.057 140.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.069 93.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.073 327.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.073 327.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.075 186.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.075 46.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.080 327.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.085 327.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.090 327.1
Au (mp-81) <1 1 0> <1 1 0> 0.092 242.8
Au (mp-81) <1 0 0> <1 0 0> 0.093 140.2
AlN (mp-661) <1 0 1> <1 0 0> 0.094 140.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.116 327.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.119 233.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.139 327.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.165 186.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.167 233.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.179 186.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.189 242.8
GaN (mp-804) <1 1 0> <1 0 0> 0.192 233.6
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.199 242.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 -0 -0 -0
0 1 0 0 -0 -0
0 0 40 0 0 -0
-0 0 0 0 -0 0
-0 -0 0 -0 0 -0
-0 -0 -0 0 -0 0
Compliance Tensor Sij (10-12Pa-1)
2715.8 -1879.7 -8.9 0 0 0
-1879.7 2715.8 -8.9 0 0 0
-8.9 -8.9 25 0 0 0
0 0 0 2708 0 0
0 0 0 0 2708 0
0 0 0 0 0 9190.9
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
72.02
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmI3 (mp-863695) 0.0764 0.000 2
PrI3 (mp-862800) 0.0498 0.000 2
SmI3 (mp-863028) 0.0307 0.000 2
ErI3 (mp-866003) 0.0641 0.000 2
HoBr3 (mp-977375) 0.0656 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nd_3 I
Final Energy/Atom
-3.7406 eV
Corrected Energy
-29.9246 eV
-29.9246 eV = -29.9246 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)