material

Ca3N2

ID:

mp-568293

DOI:

10.17188/1274347


Tags: Tricalcium nitride - gamma, hypothetical

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
-0.914 eV

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

Energy Above Hull / Atom
0.032 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
2.78 g/cm3

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

Decomposes To
Ca3N2
Band Gap
1.299 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
Pbcn [60]
Hall
-P 2n 2ab
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 ↑ ↓

  • 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]
GaP (mp-2490) <1 1 0> <1 0 0> 0.002 171.3
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.007 205.1
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.012 171.3
InP (mp-20351) <1 0 0> <1 1 0> 0.016 319.2
C (mp-66) <1 0 0> <1 1 0> 0.016 319.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.017 171.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.018 319.2
GaN (mp-804) <0 0 1> <0 0 1> 0.020 276.7
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.022 79.8
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.024 319.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.032 167.3
SiC (mp-11714) <0 0 1> <0 1 0> 0.037 167.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.045 319.2
C (mp-48) <1 0 1> <1 1 1> 0.055 178.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.060 316.2
C (mp-48) <0 0 1> <0 0 1> 0.060 79.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.060 197.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.073 276.7
Si (mp-149) <1 1 0> <1 0 0> 0.073 171.3
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.079 171.3
Mg (mp-153) <0 0 1> <1 0 1> 0.082 69.4
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.082 178.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.087 276.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.088 276.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.092 276.7
Cu (mp-30) <1 1 0> <0 1 0> 0.095 55.8
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.095 55.8
Au (mp-81) <1 1 0> <0 1 0> 0.103 223.0
LaF3 (mp-905) <0 0 1> <0 1 1> 0.108 136.7
BN (mp-984) <0 0 1> <0 1 1> 0.109 136.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.113 136.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.115 159.6
ZnO (mp-2133) <1 0 1> <0 1 1> 0.118 136.7
Ni (mp-23) <1 1 1> <0 0 1> 0.120 316.2
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.121 197.7
ZnO (mp-2133) <1 1 1> <0 1 0> 0.121 223.0
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.123 278.8
AlN (mp-661) <0 0 1> <0 1 1> 0.127 68.4
KCl (mp-23193) <1 1 1> <0 1 0> 0.130 278.8
PbS (mp-21276) <1 0 0> <1 1 0> 0.137 319.2
Ag (mp-124) <1 1 0> <0 1 0> 0.141 223.0
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.148 205.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.150 355.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.150 39.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.151 158.1
GaTe (mp-542812) <1 0 0> <0 1 1> 0.154 136.7
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.155 167.3
TiO2 (mp-390) <1 1 1> <1 1 1> 0.156 267.2
LaF3 (mp-905) <1 1 0> <0 1 1> 0.158 273.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.158 355.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 45 39 0 -0 0
45 112 50 0 -0 0
39 50 137 0 -0 0
0 0 0 44 0 -0
-0 -0 -0 0 33 0
0 0 0 -0 0 39
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.8 -1.5 0 0 0
-2.8 11.5 -3.3 0 0 0
-1.5 -3.3 8.9 0 0 0
0 0 0 22.7 0 0
0 0 0 0 30.3 0
0 0 0 0 0 25.6
Shear Modulus GV
40 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Ca_sv N
Final Energy/Atom
-5.2944 eV
Corrected Energy
-105.8884 eV
-105.8884 eV = -105.8884 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 162793

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)