material

ZrIN

ID:

mp-580886

DOI:

10.17188/1276800


Tags: High pressure experimental phase

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
-1.474 eV

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

Energy Above Hull / Atom
0.030 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
5.82 g/cm3

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

Decomposes To
ZrIN
Band Gap
0.737 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 232.4
AlN (mp-661) <0 0 1> <0 0 1> 0.001 110.1
Ni (mp-23) <1 1 1> <0 0 1> 0.011 85.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.014 305.8
BN (mp-984) <0 0 1> <0 0 1> 0.019 48.9
C (mp-48) <0 0 1> <0 0 1> 0.020 36.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.021 159.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.023 367.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.024 159.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.024 195.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.034 256.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.052 305.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.053 159.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.056 195.7
Ge (mp-32) <1 1 1> <0 0 1> 0.062 232.4
Al (mp-134) <1 1 1> <0 0 1> 0.063 85.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.078 256.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.082 256.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.083 244.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.088 85.6
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.089 256.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.094 134.6
C (mp-48) <1 0 0> <0 0 1> 0.110 232.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.113 367.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.121 48.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.122 85.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.122 256.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.122 183.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.125 183.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.128 232.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.130 195.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.134 269.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.143 183.5
Al (mp-134) <1 1 0> <0 0 1> 0.147 183.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.151 195.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.154 97.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.160 195.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.164 232.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.170 183.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.179 195.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.179 159.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.180 232.4
Mg (mp-153) <1 1 1> <0 0 1> 0.180 269.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.188 207.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.190 232.4
Al (mp-134) <1 0 0> <0 0 1> 0.194 256.9
GaN (mp-804) <1 0 0> <0 0 1> 0.199 134.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.200 232.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.216 183.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.227 97.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 48 -1 1 0 0
48 133 -1 -1 -0 0
-1 -1 4 0 0 -0
1 -1 0 1 0 -0
0 -0 0 0 1 1
0 0 -0 -0 1 42
Compliance Tensor Sij (10-12Pa-1)
8.7 -3.1 1.5 -6 0 0
-3.1 8.7 1.5 6 0 0
1.5 1.5 232.8 0 0 0
-6 6 0 1011.7 0 0
0 0 0 0 1011.7 -12
0 0 0 0 -12 23.7
Shear Modulus GV
24 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
60.76
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Pb (mp-21246) 0.7288 0.000 2
Ca2Pb (mp-30478) 0.7446 0.000 2
Sr2Pb (mp-30828) 0.7475 0.000 2
Yb2Ge (mp-1694) 0.7498 0.000 2
Sr2Sn (mp-978) 0.7482 0.000 2
HfBrN (mp-30302) 0.3034 0.011 3
ZrBrN (mp-541912) 0.3386 0.000 3
YIO (mp-754038) 0.4222 0.064 3
HoIO (mp-753163) 0.4123 0.069 3
SmIO (mp-754960) 0.4445 0.076 3
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: Zr_sv I N
Final Energy/Atom
-7.4801 eV
Corrected Energy
-44.8809 eV
-44.8809 eV = -44.8809 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51772
  • 190381
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium nitride iodide - beta

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)