material

Zn3C
ID:

mp-981336
DOI:

10.17188/1316329

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
1.061 eV

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

Energy Above Hull / Atom
1.061 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
6.76 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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%)

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]
LaAlO3 (mp-2920) <1 0 0> <0 0 1> -0.574 283.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> -0.466 202.2
LaF3 (mp-905) <0 0 1> <0 0 1> -0.411 134.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.328 67.4
Ga2O3 (mp-886) <0 1 0> <0 0 1> -0.291 283.1
CdS (mp-672) <1 0 0> <0 0 1> -0.251 229.2
YVO4 (mp-19133) <1 0 0> <0 0 1> -0.229 323.5
GdScO3 (mp-5690) <1 1 1> <0 0 1> -0.190 215.7
DyScO3 (mp-31120) <1 1 1> <0 0 1> -0.187 283.1
NaCl (mp-22862) <1 1 1> <0 0 1> -0.180 337.0
TbScO3 (mp-31119) <1 1 1> <0 0 1> -0.179 283.1
AlN (mp-661) <1 1 1> <0 0 1> -0.161 283.1
Al2O3 (mp-1143) <1 0 1> <1 1 1> -0.152 333.4
GdScO3 (mp-5690) <1 0 1> <1 0 1> -0.151 278.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.144 121.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> -0.142 134.8
WSe2 (mp-1821) <0 0 1> <0 0 1> -0.117 242.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> -0.116 242.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> -0.114 278.7
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.108 283.1
LaF3 (mp-905) <1 0 0> <0 0 1> -0.103 53.9
SiC (mp-7631) <1 0 1> <1 0 0> -0.101 334.6
BN (mp-984) <1 1 1> <1 0 0> -0.090 306.7
YAlO3 (mp-3792) <1 1 1> <1 0 1> -0.079 61.9
Al2O3 (mp-1143) <1 1 0> <1 0 1> -0.079 216.8
TiO2 (mp-390) <1 0 0> <0 0 1> -0.074 337.0
GaN (mp-804) <1 1 1> <0 0 1> -0.064 121.3
ZnSe (mp-1190) <1 1 1> <0 0 1> -0.052 337.0
TbScO3 (mp-31119) <0 1 1> <1 0 1> -0.051 216.8
WS2 (mp-224) <1 0 0> <0 0 1> -0.050 310.1
TiO2 (mp-2657) <1 1 1> <1 1 1> -0.043 291.7
Te2Mo (mp-602) <0 0 1> <1 0 1> -0.043 185.8
BaTiO3 (mp-5986) <1 1 1> <0 0 1> -0.042 202.2
PbS (mp-21276) <1 1 0> <1 0 1> -0.033 154.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> -0.032 195.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> -0.030 216.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> -0.030 134.8
SiC (mp-11714) <1 1 1> <1 1 0> -0.025 276.0
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.021 175.3
CdS (mp-672) <0 0 1> <0 0 1> -0.021 107.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> -0.020 166.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> -0.018 310.1
BaF2 (mp-1029) <1 1 0> <1 0 1> -0.018 278.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -0.016 53.9
PbSe (mp-2201) <1 1 0> <1 0 1> -0.013 278.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> -0.010 215.7
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> -0.009 251.0
BN (mp-984) <0 0 1> <1 0 0> -0.008 195.2
Ag (mp-124) <1 1 0> <1 0 0> -0.007 223.1
Au (mp-81) <1 1 0> <1 0 0> -0.006 223.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
30 189 79 0 0 0
189 30 79 -0 0 -0
79 79 165 -0 0 0
0 -0 -0 -11 0 -0
0 0 0 0 -11 0
0 -0 0 -0 0 -3
Compliance Tensor Sij (10-12Pa-1)
0.3 6.6 -3.3 0 0 0
6.6 0.3 -3.3 0 0 0
-3.3 -3.3 9.2 0 0 0
0 0 0 -94.3 0 0
0 0 0 0 -94.3 0
0 0 0 0 0 -333.7
Shear Modulus GV
-13 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
-11 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.56

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4559 0.028 4
CrFeCoNi (mp-1012640) 0.5312 0.057 4
KNd3 (mp-982195) 0.0282 0.446 2
LiCu3 (mp-862658) 0.0370 0.000 2
Pr3Cd (mp-975641) 0.0345 0.053 2
Sm3Cr (mp-978825) 0.0228 0.353 2
Ag3N (mp-985299) 0.0268 0.977 2
ZnCu2Ni (mp-30593) 0.1142 0.002 3
GaCo2Ni (mp-20551) 0.4421 0.086 3
Cr7Ni20Mo3 (mp-768498) 0.4584 0.006 3
Cr11Ni40Mo9 (mp-771746) 0.4762 0.029 3
CrCoPt2 (mp-570863) 0.4867 0.035 3
Na (mp-974920) 0.3429 0.003 1
Rb (mp-975204) 0.3087 0.001 1
Sn (mp-623511) 0.3678 0.067 1
In (mp-85) 0.1841 0.000 1
Tl (mp-151) 0.3202 0.019 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
28
U Values
--
Pseudopotentials
VASP PAW: Zn C
Final Energy/Atom
-2.1993 eV
Corrected Energy
-8.7974 eV
-8.7974 eV = -8.7974 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)