material

Zr3N2

ID:

mp-866083

DOI:

10.17188/1311338


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
-1.538 eV

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

Energy Above Hull / Atom
0.016 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
6.81 g/cm3

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

Decomposes To
Zr2N + ZrN
Band Gap
0.000 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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) <1 1 1> <1 0 0> 0.020 269.0
Au (mp-81) <1 1 1> <0 0 1> 0.020 363.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.021 167.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.025 307.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.038 27.9
BN (mp-984) <0 0 1> <0 0 1> 0.042 195.6
C (mp-48) <0 0 1> <0 0 1> 0.043 83.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.052 195.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.056 27.9
Al (mp-134) <1 0 0> <0 0 1> 0.082 307.3
Ag (mp-124) <1 1 1> <0 0 1> 0.097 363.2
Ni (mp-23) <1 0 0> <0 0 1> 0.106 195.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.110 307.3
Al (mp-134) <1 1 1> <0 0 1> 0.137 27.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.143 93.9
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.151 281.8
ZnO (mp-2133) <1 1 0> <1 0 0> 0.158 89.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.187 111.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.189 269.0
C (mp-48) <1 0 0> <1 1 0> 0.190 155.3
C (mp-48) <1 1 0> <1 0 0> 0.190 269.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.192 195.6
AlN (mp-661) <0 0 1> <0 0 1> 0.212 111.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.214 335.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.222 363.2
Ni (mp-23) <1 1 0> <0 0 1> 0.225 139.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.249 195.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.286 195.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.287 223.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.291 111.8
Mg (mp-153) <1 1 1> <0 0 1> 0.293 363.2
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.301 187.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.302 335.3
Ni (mp-23) <1 1 1> <0 0 1> 0.319 83.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.340 269.0
Ag (mp-124) <1 0 0> <0 0 1> 0.378 307.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.452 55.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.454 55.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.455 187.9
Mg (mp-153) <0 0 1> <0 0 1> 0.481 111.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.513 55.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.519 363.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.524 251.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.552 251.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.560 89.7
Au (mp-81) <1 0 0> <0 0 1> 0.568 307.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.584 89.7
Cu (mp-30) <1 1 0> <0 0 1> 0.599 363.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.611 179.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.622 89.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
349 122 116 -2 0 -0
122 349 116 2 0 0
116 116 356 -0 0 0
-2 2 -0 116 0 0
0 -0 0 0 116 -2
-0 -0 0 0 -2 113
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.9 -0.8 0.1 0 0
-0.9 3.5 -0.8 -0.1 0 0
-0.8 -0.8 3.4 0 0 0
0.1 -0.1 0 8.6 0 0
0 0 0 0 8.6 0.1
0 0 0 0 0.1 8.8
Shear Modulus GV
116 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Zr_sv N
Final Energy/Atom
-9.8487 eV
Corrected Energy
-98.4870 eV
-98.4870 eV = -98.4870 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)