material

Ca2NbN3

ID:

mp-1029832


Tags: CNGMD Nitrides

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
NM
Formation Energy / Atom
-1.252 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
3.73 g/cm3

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

Decomposes To
Stable
Band Gap
1.796 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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
YAlO3 (mp-3792) <0 1 0> <0 0 1> -0.193 196.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.170 327.5
SiC (mp-11714) <1 1 1> <0 0 1> -0.016 327.5
WSe2 (mp-1821) <1 0 1> <0 1 0> -0.011 205.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.003 274.2
AlN (mp-661) <1 0 0> <0 0 1> 0.003 327.5
Ga2O3 (mp-886) <0 1 0> <0 1 1> 0.004 284.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.004 137.1
GaP (mp-2490) <1 0 0> <0 1 0> 0.011 274.2
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.011 137.1
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.014 205.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.016 196.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.021 274.2
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.023 274.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.030 196.5
Ag (mp-124) <1 0 0> <0 1 0> 0.049 68.6
CsI (mp-614603) <1 1 0> <1 0 0> 0.052 261.1
Ag (mp-124) <1 1 0> <1 1 0> 0.057 147.5
Mg (mp-153) <1 0 1> <0 0 1> 0.059 131.0
Au (mp-81) <1 1 0> <1 1 0> 0.061 147.5
BN (mp-984) <1 0 1> <0 1 1> 0.074 284.5
AlN (mp-661) <1 1 1> <0 0 1> 0.078 196.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.081 327.5
TiO2 (mp-390) <1 0 1> <0 1 0> 0.087 274.2
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.089 284.5
GaN (mp-804) <1 1 0> <0 0 1> 0.102 262.0
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.104 205.7
Au (mp-81) <1 0 0> <0 1 0> 0.105 68.6
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.118 161.3
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.129 274.2
Si (mp-149) <1 0 0> <0 1 0> 0.136 274.2
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.136 274.2
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.143 274.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.147 327.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.149 130.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.149 262.0
LiF (mp-1138) <1 1 0> <0 1 1> 0.155 94.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.159 196.5
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.160 274.2
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.162 284.5
Ge (mp-32) <1 1 0> <0 1 1> 0.162 94.8
GaN (mp-804) <0 0 1> <0 1 1> 0.171 284.5
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.174 94.8
GaN (mp-804) <1 0 1> <0 0 1> 0.179 131.0
GaAs (mp-2534) <1 1 0> <0 1 1> 0.186 94.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.191 65.5
InSb (mp-20012) <1 1 0> <0 1 1> 0.202 189.6
Mg (mp-153) <1 1 0> <0 0 1> 0.203 262.0
InP (mp-20351) <1 1 0> <0 0 1> 0.205 196.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.207 196.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 68 44 0 0 0
68 161 32 0 0 0
44 32 107 0 0 0
0 0 0 -4 0 0
0 0 0 0 -35 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.3 -1.9 0 0 0
-2.3 7.5 -1.3 0 0 0
-1.9 -1.3 10.6 0 0 0
0 0 0 -227.4 0 0
0 0 0 0 -28.4 0
0 0 0 0 0 20.4
Shear Modulus GV
23 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
-26 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
-9.38
Poisson's Ratio
0.51

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.26 0.00 0.00
0.00 6.94 0.00
0.00 0.00 6.79
Dielectric Tensor εij (total)
14.84 0.00 0.00
0.00 16.10 0.00
0.00 0.00 50.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.66
Polycrystalline dielectric constant εpoly
(total)
27.19
Refractive Index n
2.58
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na8Co2O7 (mp-778231) 0.5121 0.133 3
Na2FeO3 (mp-778722) 0.4212 0.084 3
Na2CoO3 (mp-851017) 0.2898 0.146 3
Ca2TaN3 (mp-1029773) 0.1034 0.000 3
LiSiBiO4 (mp-757219) 0.5582 0.093 4
Ag2Bi2S3Cl2 (mp-559071) 0.6665 0.000 4
CuBiPbS3 (mp-624191) 0.6462 0.009 4
CsK4TlO4 (mp-562074) 0.6713 0.000 4
Sr3Li4La5O12 (mp-756936) 0.6565 0.035 4
Sr2AlCu2NiO7 (mvc-864) 0.7172 0.141 5
Sr2AlGaCo2O7 (mvc-3397) 0.7398 0.319 5
Sr2YGaW2O7 (mvc-359) 0.7311 0.588 5
Sr2AlGaFe2O7 (mvc-13325) 0.7226 0.120 5
LiCaMgSiN3 (mp-1020108) 0.7267 0.000 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: Ca_sv Nb_pv N
Final Energy/Atom
-7.5785 eV
Corrected Energy
-186.2169 eV
Uncorrected energy = -181.8849 eV Composition-based energy adjustment (-0.361 eV/atom x 12.0 atoms) = -4.3320 eV Corrected energy = -186.2169 eV

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

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)