material

MnCN2

ID:

mp-12335

DOI:

10.17188/1188718


Material Details

Final Magnetic Moment
5.000 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
-0.180 eV

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

Energy Above Hull / Atom
0.061 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
MnN + N2 + C
Band Gap
0.280 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 304.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 304.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 68.7
C (mp-48) <0 0 1> <0 0 1> 0.002 68.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.003 157.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 186.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 68.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.010 343.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.014 157.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.015 274.8
C (mp-66) <1 1 0> <1 0 0> 0.031 145.2
C (mp-66) <1 0 0> <0 0 1> 0.035 206.1
Si (mp-149) <1 1 1> <0 0 1> 0.035 157.1
Cu (mp-30) <1 1 1> <0 0 1> 0.038 68.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.039 157.1
GaN (mp-804) <0 0 1> <0 0 1> 0.041 117.8
InP (mp-20351) <1 1 1> <0 0 1> 0.042 186.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.043 127.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.046 245.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.055 343.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.055 117.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.055 117.8
PbSe (mp-2201) <1 1 0> <0 0 1> 0.056 274.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.056 343.6
Ge (mp-32) <1 1 0> <0 0 1> 0.057 235.6
BN (mp-984) <1 0 1> <0 0 1> 0.059 284.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.059 88.3
C (mp-48) <1 1 0> <0 0 1> 0.060 235.6
GaSb (mp-1156) <1 1 0> <0 0 1> 0.061 274.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.061 245.4
CdS (mp-672) <0 0 1> <0 0 1> 0.063 186.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.068 274.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.071 265.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.071 235.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.073 186.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.080 78.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.085 127.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.086 235.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.087 304.3
Cu (mp-30) <1 0 0> <0 0 1> 0.088 206.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.089 186.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.092 265.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.105 98.2
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.105 255.2
Ag (mp-124) <1 1 1> <0 0 1> 0.105 29.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.107 117.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.107 304.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.108 157.1
Mg (mp-153) <1 0 1> <1 1 0> 0.113 167.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
123 52 71 -3 0 -0
52 123 71 3 -0 -0
71 71 311 0 -0 -0
-3 3 0 18 -0 -0
0 -0 -0 -0 18 -3
-0 -0 -0 -0 -3 36
Compliance Tensor Sij (10-12Pa-1)
10.6 -3.6 -1.6 2.2 0 0
-3.6 10.6 -1.6 -2.2 0 0
-1.6 -1.6 3.9 0 0 0
2.2 -2.2 0 56.2 0 0
0 0 0 0 56.2 4.3
0 0 0 0 4.3 28.5
Shear Modulus GV
39 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
96 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiCN2 (mp-567262) 0.1068 0.162 3
LiHF2 (mp-24199) 0.0914 0.000 3
CoHO2 (mp-743839) 0.1377 0.125 3
CdCN2 (mp-10969) 0.1388 0.000 3
MgCN2 (mp-9166) 0.0197 0.000 3
NaCNO (mp-546500) 0.1738 0.000 4
NaAg(CN)2 (mp-568422) 0.5540 0.219 4
KAg(CN)2 (mp-582994) 0.6689 0.193 4
MgSi(HO2)2 (mp-1078468) 0.6860 0.159 4
KAu(CN)2 (mp-672348) 0.6714 0.120 4
NaN3 (mp-22003) 0.2375 0.001 2
NaN3 (mp-570538) 0.3499 0.001 2
NaN3 (mp-1066400) 0.2112 0.003 2
NaN3 (mp-1064952) 0.3450 0.000 2
LiN3 (mp-2659) 0.3202 0.000 2
Sr2LiCBr3N2 (mp-569782) 0.6986 0.000 5
LiEu2CBr3N2 (mp-568863) 0.7094 0.000 5
K2NaAg3(CN)6 (mp-6855) 0.7130 0.209 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: C N Mn_pv
Final Energy/Atom
-8.7521 eV
Corrected Energy
-35.0083 eV
-35.0083 eV = -35.0083 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)