material

NdI3

ID:

mp-864617

DOI:

10.17188/1310023


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
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
  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
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)