material

CaNiN

ID:

mvc-16068

DOI:

10.17188/1319674


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

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
-0.795 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
4.20 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

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]
C (mp-48) <1 1 1> <1 0 1> 0.001 168.6
AlN (mp-661) <1 0 0> <1 1 0> 0.011 141.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.020 63.3
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.020 281.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.022 164.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.025 283.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 1> 0.028 113.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.029 71.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.029 151.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.029 63.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.044 75.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.050 113.0
Ge (mp-32) <1 1 0> <1 1 0> 0.053 141.9
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.056 150.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.056 164.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.058 265.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.058 106.5
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.064 283.9
C (mp-66) <1 0 0> <0 0 1> 0.067 12.7
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.073 140.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.084 215.1
NaCl (mp-22862) <1 1 1> <1 1 0> 0.086 283.9
GaAs (mp-2534) <1 1 1> <1 1 0> 0.088 283.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.088 168.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.091 141.9
C (mp-48) <1 1 0> <1 0 1> 0.091 168.6
KP(HO2)2 (mp-23959) <1 0 0> <1 1 1> 0.095 113.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.096 141.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.107 337.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.111 63.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.117 106.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.117 75.3
ZnO (mp-2133) <0 0 1> <1 1 0> 0.118 141.9
LaF3 (mp-905) <1 1 0> <1 1 1> 0.121 188.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.121 88.6
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.128 224.8
BN (mp-984) <0 0 1> <0 0 1> 0.130 88.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.132 106.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.132 141.9
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.136 177.4
Ge (mp-32) <1 1 1> <1 1 0> 0.141 283.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.149 63.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.155 141.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.155 141.9
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.159 150.7
C (mp-66) <1 1 0> <1 1 0> 0.165 35.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.167 106.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.169 326.2
BN (mp-984) <1 1 1> <1 1 1> 0.170 301.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.175 309.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
285 48 50 0 0 0
48 285 50 0 0 0
50 50 139 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.4 -1.2 0 0 0
-0.4 3.8 -1.2 0 0 0
-1.2 -1.2 8 0 0 0
0 0 0 23.9 0 0
0 0 0 0 23.9 0
0 0 0 0 0 30
Shear Modulus GV
61 GPa
Bulk Modulus KV
111 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2LiCoN2 (mp-569001) 0.1678 0.000 4
CaNiN (mvc-16068) 0.0001 0.000 3
DyCoC (mp-20350) 0.0918 0.000 3
GdCoC (mp-20345) 0.0381 0.000 3
YCoC (mp-21422) 0.0821 0.000 3
TbCoC (mp-22158) 0.0663 0.000 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: N Ca_sv Ni_pv
Final Energy/Atom
-6.0468 eV
Corrected Energy
-36.2810 eV
-36.2810 eV = -36.2810 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69044
  • 656846
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium nickel(I) nitride

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)