material

Zn3C

ID:

mp-971857

DOI:

10.17188/1313652


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
1.042 eV

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

Energy Above Hull / Atom
1.042 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
6.79 g/cm3

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

Decomposes To
Zn + C
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
Pm3m [221]
Hall
-P 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 ↑ ↓

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]
GaSe (mp-1943) <1 1 0> <1 1 0> -0.105 116.6
TiO2 (mp-2657) <1 1 1> <1 1 0> -0.100 58.3
GaTe (mp-542812) <1 1 0> <1 1 0> -0.069 194.3
SiC (mp-11714) <0 0 1> <1 0 0> -0.068 41.2
SiC (mp-7631) <0 0 1> <1 0 0> -0.066 41.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> -0.048 272.1
GdScO3 (mp-5690) <1 1 1> <1 0 0> -0.025 288.6
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.013 329.8
ZnO (mp-2133) <0 0 1> <1 0 0> -0.011 178.6
CdWO4 (mp-19387) <1 1 1> <1 1 0> -0.004 155.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 343.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 174.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 123.7
GaN (mp-804) <1 1 0> <1 1 0> 0.001 58.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 343.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.002 109.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.002 27.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 123.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.005 166.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.006 174.9
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.006 119.0
BN (mp-984) <0 0 1> <1 1 1> 0.008 71.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.008 219.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.008 38.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.009 27.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.010 233.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.016 213.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.017 206.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.018 137.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.018 349.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.018 123.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.019 213.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.019 174.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.019 23.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.020 206.1
Ni (mp-23) <1 1 0> <1 1 0> 0.020 155.5
AlN (mp-661) <0 0 1> <1 0 0> 0.021 151.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.022 174.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.022 349.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.022 71.4
Ni (mp-23) <1 0 0> <1 0 0> 0.023 109.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.023 58.3
C (mp-48) <1 0 1> <1 0 0> 0.024 261.1
Ag (mp-124) <1 0 0> <1 0 0> 0.024 68.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.026 213.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.028 174.9
PbS (mp-21276) <1 1 1> <1 1 0> 0.029 310.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.029 174.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.029 174.9
Mg (mp-153) <1 1 0> <1 1 0> 0.030 58.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 74 74 0 0 0
74 131 74 0 0 0
74 74 131 0 0 0
0 0 0 -14 0 0
0 0 0 0 -14 0
0 0 0 0 0 -14
Compliance Tensor Sij (10-12Pa-1)
12.9 -4.7 -4.7 0 0 0
-4.7 12.9 -4.7 0 0 0
-4.7 -4.7 12.9 0 0 0
0 0 0 -70.6 0 0
0 0 0 0 -70.6 0
0 0 0 0 0 -70.6
Shear Modulus GV
3 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
-35 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
-16 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
-5.41
Poisson's Ratio
0.59

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
Ag3Ge (mp-985282) 0.0000 0.096 2
YbPr3 (mp-980001) 0.0000 0.046 2
Mg3Sn (mp-978294) 0.0000 0.009 2
LuBi3 (mp-977275) 0.0000 0.151 2
PmPd3 (mp-862954) 0.0000 0.000 2
U (mp-1008669) 0.0000 0.382 1
Rh (mp-74) 0.0000 0.000 1
Pb (mp-20483) 0.0000 0.000 1
Mg (mp-1056702) 0.0000 0.122 1
N2 (mp-1056857) 0.0000 0.000 1
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: Zn C
Final Energy/Atom
-2.2182 eV
Corrected Energy
-8.8729 eV
-8.8729 eV = -8.8729 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)