material

Zr2N2O

ID:

mp-776250

DOI:

10.17188/1304200


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
-2.261 eV

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

Energy Above Hull / Atom
0.093 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
5.74 g/cm3

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

Decomposes To
Zr2N2O
Band Gap
0.870 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
CdTe (mp-406) <1 0 0> <0 1 1> 0.007 219.8
InSb (mp-20012) <1 0 0> <0 1 1> 0.008 219.8
LiNbO3 (mp-3731) <0 0 1> <0 1 -1> 0.009 94.7
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.012 109.9
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.014 183.2
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.016 109.9
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.019 183.2
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.019 109.9
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.022 153.2
InAs (mp-20305) <1 0 0> <0 1 0> 0.023 153.2
AlN (mp-661) <1 1 1> <0 0 1> 0.025 227.7
BN (mp-984) <1 1 1> <0 0 1> 0.032 136.6
GaP (mp-2490) <1 0 0> <0 1 1> 0.037 183.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.042 273.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.048 227.7
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.048 151.8
Ni (mp-23) <1 0 0> <0 1 1> 0.051 36.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.054 151.8
SrTiO3 (mp-4651) <1 0 0> <0 1 -1> 0.055 221.0
WSe2 (mp-1821) <1 0 0> <0 1 -1> 0.056 252.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.068 153.2
GdScO3 (mp-5690) <1 0 1> <0 1 -1> 0.069 284.1
BN (mp-984) <0 0 1> <0 0 1> 0.079 75.9
GaSb (mp-1156) <1 0 0> <0 1 0> 0.093 153.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.099 273.3
ZrO2 (mp-2858) <0 1 1> <0 1 -1> 0.101 157.8
Cu (mp-30) <1 0 0> <0 1 1> 0.101 219.8
CsI (mp-614603) <1 0 0> <0 1 1> 0.103 183.2
AlN (mp-661) <1 0 1> <0 0 1> 0.108 106.3
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.113 324.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.116 151.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.118 75.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.119 167.0
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.119 262.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.128 150.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.131 153.2
AlN (mp-661) <0 0 1> <0 0 1> 0.134 75.9
LaF3 (mp-905) <1 0 1> <0 1 -1> 0.142 284.1
SiC (mp-11714) <1 0 0> <1 0 1> 0.143 284.0
GaTe (mp-542812) <1 0 0> <0 1 -1> 0.152 315.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.156 106.3
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.165 324.6
LiGaO2 (mp-5854) <0 0 1> <1 1 -1> 0.165 196.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.166 334.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.168 109.9
BaTiO3 (mp-5986) <1 0 1> <0 1 -1> 0.169 252.6
WS2 (mp-224) <1 0 1> <1 0 1> 0.170 324.6
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.175 183.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.180 334.0
InAs (mp-20305) <1 1 0> <0 1 0> 0.180 214.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 59 118 0 11 -0
59 287 138 0 -22 -0
118 138 387 0 -13 -0
0 0 0 123 -0 -6
11 -22 -13 -0 66 0
-0 -0 -0 -6 0 25
Compliance Tensor Sij (10-12Pa-1)
5.7 -0.5 -1.6 0 -1.5 0
-0.5 4.3 -1.3 0 1.2 0
-1.6 -1.3 3.6 0 0.5 0
0 0 0 8.2 0 2
-1.5 1.2 0.5 0 15.8 0
0 0 0 2 0 40.4
Shear Modulus GV
81 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
2.22
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2TaNb2O8 (mvc-85) 0.6741 0.217 4
SrLi3MnN3 (mp-570931) 0.6585 0.000 4
Li3CaMnN3 (mp-569112) 0.6081 0.000 4
Na3Mo(OF)3 (mp-18753) 0.6630 0.000 4
Li8Mn(O2F)2 (mp-780086) 0.6793 0.072 4
Bi3O7 (mvc-9064) 0.7035 0.142 2
Na2S5 (mp-28127) 0.7306 0.000 2
Fe2Te3 (mp-685077) 0.6971 1.514 2
ZnBi4O9 (mvc-10485) 0.6155 0.054 3
Hf2N2O (mp-776205) 0.1553 0.095 3
AgPtO2 (mp-997007) 0.6237 0.041 3
Na2TeO4 (mp-27537) 0.6690 0.003 3
Li5(NiO2)4 (mp-780518) 0.6816 0.064 3
Li10Ti2Fe3Co3O16 (mp-778830) 0.6721 0.094 5
Li10Ti2Mn3Co3O16 (mp-779764) 0.7024 0.094 5
Li10Ti2Fe3Ni3O16 (mp-774319) 0.7110 0.098 5
Li10Ti2Mn3Ni3O16 (mp-777713) 0.6382 0.124 5
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 N O
Final Energy/Atom
-9.7072 eV
Corrected Energy
-98.4761 eV
-98.4761 eV = -97.0715 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

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)