material

CuNi3N

ID:

mp-1017556

DOI:

10.17188/1349818


Tags: High pressure experimental phase Copper nickel nitride (1/3/1)

Material Details

Final Magnetic Moment
0.001 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
-0.084 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
8.12 g/cm3

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

Decomposes To
Stable
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 69.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 347.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 347.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.003 168.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.008 347.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.009 177.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.010 250.4
Ag (mp-124) <1 0 0> <1 0 0> 0.016 69.6
Ni (mp-23) <1 1 0> <1 1 0> 0.017 157.4
Ni (mp-23) <1 0 0> <1 0 0> 0.018 111.3
Mg (mp-153) <1 0 0> <1 0 0> 0.018 83.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.024 177.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.025 125.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.040 55.6
GaN (mp-804) <1 0 1> <1 0 0> 0.040 208.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.046 157.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.051 222.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.058 334.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.058 48.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.062 314.8
Cu (mp-30) <1 1 1> <1 0 0> 0.065 250.4
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.065 334.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.068 27.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.071 125.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.076 354.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.078 111.3
GaN (mp-804) <1 1 0> <1 1 0> 0.082 59.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.082 39.3
Mg (mp-153) <1 0 1> <1 0 0> 0.087 208.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.087 137.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.093 222.6
SiC (mp-7631) <1 0 1> <1 1 0> 0.095 334.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.102 125.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.105 208.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.118 275.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.126 177.1
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.129 334.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.134 289.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.135 125.2
C (mp-48) <0 0 1> <1 1 0> 0.136 78.7
GaN (mp-804) <1 0 0> <1 0 0> 0.150 83.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.163 157.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.163 177.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.171 168.7
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.185 275.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.191 125.2
PbS (mp-21276) <1 1 1> <1 1 0> 0.193 314.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.194 177.1
BN (mp-984) <0 0 1> <1 1 1> 0.196 72.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.208 334.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
345 122 122 0 0 0
122 345 122 0 0 0
122 122 345 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.9 0 0 0
-0.9 3.6 -0.9 0 0 0
-0.9 -0.9 3.6 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Shear Modulus GV
72 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
1.03
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Mn4N (mp-505622) 0.0000 0.000 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ba3Bi2 (mp-1013736) 0.0000 0.388 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
Lu3InN (mp-11733) 0.0000 0.000 3
RbCaO3 (mp-975382) 0.0000 0.409 3
ScBRh3 (mp-569875) 0.0000 0.000 3
Nd3InN (mp-21022) 0.0000 0.000 3
NaMgF3 (mp-560399) 0.0000 0.042 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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: Cu_pv Ni_pv N
Final Energy/Atom
-5.9625 eV
Corrected Energy
-29.8127 eV
-29.8127 eV = -29.8127 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 183372
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper nickel nitride (1/3/1)

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)