material

CeN

ID:

mp-2493

DOI:

10.17188/1200340


Tags: Cerium nitride

Material Details

Final Magnetic Moment
-0.302 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
-1.684 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
7.94 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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-11714) <0 0 1> <1 1 1> 0.000 132.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.000 108.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 132.6
C (mp-66) <1 1 0> <1 1 0> 0.002 36.1
C (mp-66) <1 0 0> <1 0 0> 0.002 25.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.002 108.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.003 204.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.004 132.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 108.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.015 176.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.016 127.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.026 127.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.033 229.6
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.033 108.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.038 127.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.041 176.8
AlN (mp-661) <0 0 1> <1 1 1> 0.041 176.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.045 309.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.046 44.2
WS2 (mp-224) <1 0 1> <1 0 0> 0.047 229.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.062 108.3
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.066 178.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.079 127.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.084 229.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.095 108.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.104 144.3
C (mp-66) <1 1 1> <1 0 0> 0.110 178.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.117 153.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.128 178.6
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.132 280.7
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.139 309.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.141 309.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.147 108.3
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.148 265.2
AlN (mp-661) <1 1 0> <1 1 0> 0.152 108.3
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.156 221.0
InAs (mp-20305) <1 0 0> <1 1 1> 0.159 309.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.164 127.6
LiF (mp-1138) <1 1 1> <1 1 0> 0.170 144.3
GaSe (mp-1943) <0 0 1> <1 1 0> 0.170 252.6
Mg (mp-153) <1 0 1> <1 0 0> 0.172 280.7
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.182 144.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.182 144.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.183 309.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.187 108.3
Au (mp-81) <1 0 0> <1 0 0> 0.198 229.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.216 309.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.216 127.6
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.234 252.6
Cu (mp-30) <1 1 1> <1 0 0> 0.235 178.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 90 90 0 -0 0
90 259 90 0 0 -0
90 90 259 -0 0 0
0 0 -0 71 0 0
-0 0 0 0 71 0
0 -0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.2 -1.2 0 0 0
-1.2 4.7 -1.2 0 0 0
-1.2 -1.2 4.7 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
76 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Ce
Final Energy/Atom
-8.6301 eV
Corrected Energy
-17.2601 eV
-17.2601 eV = -17.2601 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76480
  • 621553
  • 621546
  • 621547
  • 621548
  • 621549
  • 621550
  • 621551
  • 52881
  • 169198
  • 621558
  • 621559
  • 169213

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)