material

PrI3
ID:

mp-862800
DOI:

10.17188/1309630

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
-1.411 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
3.86 g/cm3

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

Decomposes To
Stable
Band Gap
1.952 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
We have not yet calculated a detailed bandstructure for this material

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]
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 108.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 108.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.000 108.1
GaN (mp-804) <0 0 1> <0 0 1> 0.000 108.1
CdS (mp-672) <0 0 1> <0 0 1> 0.001 108.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.001 216.1
GaN (mp-804) <1 1 0> <1 0 1> 0.001 117.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 108.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.002 231.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.003 324.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.003 324.6
Mg (mp-153) <1 1 0> <1 0 1> 0.003 117.6
Ag (mp-124) <1 0 0> <1 0 0> 0.004 139.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.006 231.9
Ag (mp-124) <1 1 0> <1 1 0> 0.008 241.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.009 108.1
BN (mp-984) <0 0 1> <1 0 1> 0.012 235.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.012 324.6
Au (mp-81) <1 0 0> <1 0 0> 0.016 139.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.016 324.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.018 324.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.020 185.5
Au (mp-81) <1 1 0> <1 1 0> 0.022 241.0
AlN (mp-661) <1 0 1> <1 0 0> 0.023 139.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.028 278.2
Mg (mp-153) <1 0 0> <1 0 0> 0.032 278.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.034 324.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.034 231.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.054 324.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.064 241.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.081 324.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.082 324.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.091 278.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.091 324.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.101 324.6
AlN (mp-661) <1 1 1> <1 0 0> 0.117 231.9
CdS (mp-672) <1 0 1> <1 0 0> 0.120 324.6
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.122 139.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.128 139.1
CdS (mp-672) <1 0 0> <1 0 0> 0.130 139.1
InP (mp-20351) <1 1 1> <1 0 0> 0.148 185.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.164 185.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.165 231.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.169 46.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.174 324.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.176 185.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.177 324.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.179 241.0
WS2 (mp-224) <1 1 1> <1 0 0> 0.181 324.6
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.219 324.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
1 1 0 0 0 -0
1 1 0 0 0 -0
0 0 39 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)
2151.3 -1410.6 -7.1 0 0 0
-1410.6 2151.3 -7.1 0 0 0
-7.1 -7.1 26.1 0 0 0
0 0 0 3786.8 0 0
0 0 0 0 3786.8 0
0 0 0 0 0 7123.8
Shear Modulus GV
3 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
62.00
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmI3 (mp-863028) 0.0681 0.000 2
ErI3 (mp-866003) 0.0772 0.000 2
NdI3 (mp-864617) 0.0498 0.000 2
TbBr3 (mp-863746) 0.0858 0.000 2
HoBr3 (mp-977375) 0.0555 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: Pr_3 I
Final Energy/Atom
-3.7466 eV
Corrected Energy
-29.9732 eV
-29.9732 eV = -29.9732 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)