material

Ca2VN3

ID:

mp-17892

DOI:

10.17188/1192756


Tags: High pressure experimental phase Dicalcium trinitridovanadate

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
-1.371 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
3.35 g/cm3

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

Decomposes To
Stable
Band Gap
1.655 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.004 295.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.032 295.0
Ni (mp-23) <1 0 0> <0 0 1> 0.033 295.0
Ni (mp-23) <1 1 0> <0 1 0> 0.039 262.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.049 177.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.068 118.0
C (mp-48) <0 0 1> <0 1 0> 0.070 328.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.074 236.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.074 295.0
GaN (mp-804) <1 1 0> <0 0 1> 0.087 59.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.091 295.0
TiO2 (mp-390) <1 0 1> <0 0 1> 0.098 118.0
CdS (mp-672) <0 0 1> <0 1 0> 0.102 262.5
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.106 328.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.113 177.0
CdS (mp-672) <1 1 0> <0 0 1> 0.113 295.0
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.119 131.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.120 295.0
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.122 138.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.144 295.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.145 295.0
Al (mp-134) <1 1 0> <0 0 1> 0.146 295.0
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.168 262.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.171 295.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.177 138.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.206 295.0
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.209 328.1
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.250 328.1
C (mp-48) <1 0 0> <0 1 0> 0.256 196.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.258 295.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.261 243.7
Mg (mp-153) <0 0 1> <0 1 0> 0.261 131.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.271 295.0
Cu (mp-30) <1 1 0> <1 0 0> 0.272 243.7
Al (mp-134) <1 0 0> <0 0 1> 0.274 295.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.275 131.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.275 131.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.279 236.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.285 236.0
Mg (mp-153) <1 1 0> <0 0 1> 0.289 59.0
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.298 176.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.303 295.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.309 295.0
Ge (mp-32) <1 0 0> <0 0 1> 0.309 295.0
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.315 177.0
ZnO (mp-2133) <1 1 0> <0 0 1> 0.322 59.0
Mg (mp-153) <1 0 0> <0 0 1> 0.345 295.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.345 328.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.346 295.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.348 295.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 57 58 0 -4 0
57 196 48 0 17 0
58 48 147 0 10 0
0 0 0 33 0 9
-4 17 10 0 50 0
0 0 0 9 0 54
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.4 -2.1 0 1.4 0
-1.4 6 -1.2 0 -1.8 0
-2.1 -1.2 8.1 0 -1.4 0
0 0 0 32.3 0 -5.5
1.4 -1.8 -1.4 0 20.8 0
0 0 0 -5.5 0 19.4
Shear Modulus GV
52 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
94 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2MgO3 (mp-779511) 0.3586 0.028 3
Sr2TaN3 (mp-17518) 0.2377 0.000 3
Sr2NbN3 (mp-17701) 0.1812 0.000 3
Ba2ZnO3 (mp-17911) 0.3534 0.000 3
Ba2MnO3 (mp-540673) 0.3737 0.000 3
Ba4LiMo2N7 (mp-6011) 0.6693 0.000 4
Ca2SiH2O5 (mp-541431) 0.6530 0.003 4
CuHg3As2Br3 (mp-571268) 0.6789 0.019 4
Na3Sb(PO4)2 (mp-776965) 0.6823 0.011 4
K6W2N4O3 (mp-744081) 0.6381 0.265 4
RbSrSiHO4 (mp-995216) 0.7056 0.019 5
KBaSiHO4 (mp-995194) 0.7134 0.013 5
KCaSiHO4 (mp-995190) 0.6974 0.016 5
NaCaSiHO4 (mp-634418) 0.7118 0.000 5
Sr2TiAlCu2O7 (mvc-331) 0.6788 0.188 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: N Ca_sv V_pv
Final Energy/Atom
-7.5355 eV
Corrected Energy
-180.8508 eV
-180.8508 eV = -180.8508 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409644
Submitted by
User remarks:
  • High pressure experimental phase
  • Dicalcium trinitridovanadate

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)