material

CN2

ID:

mp-1019086

DOI:

10.17188/1350389


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
0.364 eV

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

Energy Above Hull / Atom
0.364 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
2.55 g/cm3

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

Decomposes To
N2 + C
Band Gap
4.634 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
P421m [113]
Hall
P 4 2ab
Point Group
42m
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.001 95.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.001 43.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.001 141.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.004 274.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.004 43.9
CdTe (mp-406) <1 1 0> <1 0 0> 0.005 62.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.005 47.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.006 125.8
C (mp-48) <1 1 1> <1 0 0> 0.006 236.0
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.006 267.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.006 62.9
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.007 251.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.009 54.9
Ni (mp-23) <1 0 0> <0 0 1> 0.011 98.8
GaAs (mp-2534) <1 1 0> <1 0 0> 0.011 47.2
Ni (mp-23) <1 1 0> <1 0 0> 0.012 141.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.012 78.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.013 22.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.015 173.0
TiO2 (mp-390) <1 1 0> <1 0 0> 0.016 157.3
Mg (mp-153) <0 0 1> <1 0 1> 0.017 115.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.018 125.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.020 173.6
CdSe (mp-2691) <1 1 1> <1 0 1> 0.020 134.3
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.020 115.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.020 115.1
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.020 62.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.021 125.8
CdTe (mp-406) <1 1 1> <1 1 0> 0.021 222.5
InSb (mp-20012) <1 1 1> <1 1 0> 0.024 222.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.024 173.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.024 155.7
C (mp-66) <1 1 1> <1 0 1> 0.025 134.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.026 223.3
BN (mp-984) <0 0 1> <1 0 1> 0.026 38.4
GaSb (mp-1156) <1 1 1> <1 0 1> 0.028 134.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.029 274.4
CdS (mp-672) <1 0 0> <1 0 0> 0.030 173.0
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.030 134.3
Ge (mp-32) <1 1 1> <1 0 0> 0.031 236.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.033 153.4
GaSe (mp-1943) <0 0 1> <1 0 1> 0.035 38.4
Ge (mp-32) <1 1 0> <1 0 0> 0.036 47.2
ZnTe (mp-2176) <1 1 1> <1 0 1> 0.036 134.3
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.037 19.2
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.038 19.2
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.039 141.6
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.039 173.6
PbSe (mp-2201) <1 1 1> <1 0 1> 0.043 134.3
InAs (mp-20305) <1 1 1> <1 0 1> 0.044 134.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
679 10 2 0 0 0
10 679 2 0 0 0
2 2 11 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 414
Compliance Tensor Sij (10-12Pa-1)
1.5 0 -0.3 0 0 0
0 1.5 -0.3 0 0 0
-0.3 -0.3 93.5 0 0 0
0 0 0 173 0 0
0 0 0 0 173 0
0 0 0 0 0 2.4
Shear Modulus GV
175 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
92.57
Poisson's Ratio
0.09

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: C N
Final Energy/Atom
-8.0131 eV
Corrected Energy
-48.0787 eV
-48.0787 eV = -48.0787 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 247676
User remarks:
  • new ICSD batch
  • MP user submission

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)