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 ↑ ↓

  • 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]
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
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)