material

Ca3N2

ID:

mp-1047

DOI:

10.17188/1187142


Tags: Tricalcium nitride - beta Tricalcium dinitride - beta

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
Unknown
Formation Energy / Atom
-0.933 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.014 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
2.67 g/cm3

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

Decomposes To
Ca3N2
Band Gap
0.773 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 33.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.001 232.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 33.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 33.3
C (mp-48) <0 0 1> <0 0 1> 0.009 99.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.009 365.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.019 199.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.021 232.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.026 299.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.027 299.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 299.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.032 232.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.038 108.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.038 266.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.045 266.0
BN (mp-984) <0 0 1> <0 0 1> 0.051 232.8
AlN (mp-661) <1 0 0> <0 0 1> 0.055 299.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.059 33.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.062 232.8
C (mp-66) <1 0 0> <0 0 1> 0.063 266.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.067 166.3
Ge (mp-32) <1 1 1> <0 0 1> 0.071 232.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.073 206.4
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.088 166.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.096 133.0
GaN (mp-804) <1 0 1> <0 0 1> 0.129 133.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.134 232.8
Cu (mp-30) <1 1 1> <0 0 1> 0.137 299.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.151 99.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.152 166.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.154 266.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.169 232.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.176 232.8
Mg (mp-153) <0 0 1> <0 0 1> 0.177 232.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.184 232.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.188 166.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.190 216.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.191 266.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.193 232.8
AlN (mp-661) <0 0 1> <0 0 1> 0.205 33.3
InAs (mp-20305) <1 1 0> <0 0 1> 0.223 266.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.225 166.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.237 166.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.242 266.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.242 266.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.251 166.3
Si (mp-149) <1 1 0> <0 0 1> 0.260 166.3
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.260 178.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.261 181.8
Ni (mp-23) <1 1 0> <0 0 1> 0.265 266.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 56 40 5 -0 -0
56 129 40 -5 -0 0
40 40 118 -0 -0 -0
5 -5 -0 38 -0 -0
-0 -0 -0 -0 38 5
-0 -0 -0 -0 5 37
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.7 -2.2 -1.7 0 0
-3.7 10.1 -2.2 1.7 0 0
-2.2 -2.2 10 0 0 0
-1.7 1.7 0 26.8 0 0
0 0 0 0 26.8 -3.5
0 0 0 0 -3.5 27.7
Shear Modulus GV
39 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: N Ca_sv
Final Energy/Atom
-5.3131 eV
Corrected Energy
-53.1307 eV
-53.1307 eV = -53.1307 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162792
  • 419865
  • 419866

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)