material

Ca3VN3
ID:

mp-9029
DOI:

10.17188/1312928

Tags: Calcium vanadium nitride (3/1/3) Tricalcium trinitridovanadate(III)

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
-1.217 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
3.13 g/cm3

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

Decomposes To
Stable
Band Gap
0.764 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
GaN (mp-804) <1 0 1> <0 0 1> 0.006 266.5
TiO2 (mp-390) <1 0 1> <1 0 0> 0.007 158.9
MgO (mp-1265) <1 0 0> <0 1 0> 0.013 217.0
PbS (mp-21276) <1 0 0> <0 1 0> 0.017 217.0
C (mp-48) <0 0 1> <0 1 1> 0.026 296.6
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.027 86.8
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.032 206.9
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.035 217.0
Al (mp-134) <1 1 0> <1 0 1> 0.039 206.9
SiC (mp-11714) <1 1 1> <1 1 0> 0.041 273.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.041 264.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.044 273.9
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.049 224.3
Au (mp-81) <1 1 1> <1 0 0> 0.050 211.8
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.051 43.4
TiO2 (mp-390) <1 1 1> <1 1 0> 0.054 273.9
Mg (mp-153) <1 0 0> <1 0 0> 0.059 264.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.073 130.2
Ag (mp-124) <1 1 1> <1 0 0> 0.082 211.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.084 211.8
Cu (mp-30) <1 1 0> <0 1 0> 0.087 130.2
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.097 86.8
C (mp-48) <1 1 1> <0 0 1> 0.116 266.5
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.130 205.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.134 347.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.134 347.2
Si (mp-149) <1 1 1> <1 1 0> 0.135 205.4
AlN (mp-661) <1 1 0> <1 1 0> 0.135 136.9
AlN (mp-661) <1 0 0> <1 0 0> 0.137 158.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.140 347.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.142 105.9
MgO (mp-1265) <1 1 0> <0 1 0> 0.153 303.8
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.158 205.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.167 347.2
GaN (mp-804) <1 0 0> <1 0 0> 0.179 264.8
Mg (mp-153) <0 0 1> <0 1 0> 0.185 347.2
C (mp-66) <1 0 0> <0 1 0> 0.191 130.2
InP (mp-20351) <1 0 0> <0 1 0> 0.197 217.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.198 264.8
Cu (mp-30) <1 0 0> <1 0 0> 0.201 53.0
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.201 260.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.201 136.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.210 205.4
Al (mp-134) <1 0 0> <0 1 0> 0.212 347.2
Mg (mp-153) <1 0 1> <0 1 0> 0.223 130.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.229 264.8
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.235 303.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.237 103.4
CdS (mp-672) <1 0 1> <0 1 0> 0.241 130.2
ZnO (mp-2133) <1 0 1> <0 1 0> 0.269 303.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
156 64 52 0 0 0
64 146 49 0 0 0
52 49 157 0 0 0
0 0 0 53 0 0
0 0 0 0 48 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
8.2 -3 -1.8 0 0 0
-3 8.7 -1.7 0 0 0
-1.8 -1.7 7.5 0 0 0
0 0 0 19 0 0
0 0 0 0 20.9 0
0 0 0 0 0 18.8
Shear Modulus GV
50 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.68 0.00 0.00
0.00 6.19 0.00
0.00 0.00 11.08
Dielectric Tensor εij (total)
10.99 0.00 0.00
0.00 10.41 0.00
0.00 0.00 20.68
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
7.98
Polycrystalline dielectric constant εpoly
(total)
14.03
Refractive Index n
2.83
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3MnN3 (mvc-16448) 0.0740 0.000 3
Ca3CrN3 (mvc-16324) 0.1123 0.000 3
Na3CoO3 (mp-861576) 0.2918 0.020 3
Ca3CrN3 (mp-8670) 0.1327 0.000 3
Ca3MnN3 (mp-14763) 0.0710 0.000 3
Li2Mn(BO3)2 (mp-767824) 0.7382 0.085 4
Li3Cr(BO3)2 (mp-765261) 0.7374 0.027 4
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 V_pv
Final Energy/Atom
-6.7894 eV
Corrected Energy
-95.0516 eV
-95.0516 eV = -95.0516 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 41060
  • 72118
Submitted by
User remarks:
  • Calcium vanadium nitride (3/1/3)

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)