material

ZnNi3C

ID:

mp-16290

DOI:

10.17188/1191758


Tags: High pressure experimental phase Zinc nickel carbide (1/3/1)

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
-0.055 eV

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

Energy Above Hull / Atom
0.044 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
7.88 g/cm3

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

Decomposes To
Ni + C + ZnNi
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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 70.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.001 172.0
Ag (mp-124) <1 1 0> <1 1 0> 0.002 220.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.003 227.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.003 160.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.003 354.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 113.5
BN (mp-984) <1 0 1> <1 1 1> 0.004 221.1
Ge (mp-32) <1 1 1> <1 1 1> 0.008 172.0
Au (mp-81) <1 1 0> <1 1 0> 0.009 220.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.009 172.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.010 127.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.013 98.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.017 127.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.024 280.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.024 127.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.024 140.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.047 212.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.061 113.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.062 127.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.063 221.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.070 60.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.072 160.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.078 227.0
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.079 280.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.089 160.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.102 24.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.112 24.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.114 220.7
SiC (mp-11714) <1 1 1> <1 1 0> 0.116 220.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.118 73.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.120 341.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.121 60.2
C (mp-66) <1 1 0> <1 1 0> 0.125 160.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.125 160.5
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.130 255.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.131 49.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.132 180.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.134 28.4
GaN (mp-804) <1 0 0> <1 0 0> 0.134 85.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.135 98.3
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.136 280.8
C (mp-66) <1 0 0> <1 0 0> 0.137 113.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.140 80.2
GaTe (mp-542812) <0 0 1> <1 1 0> 0.142 300.9
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.143 260.8
GaN (mp-804) <1 0 1> <1 0 0> 0.145 212.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.148 80.2
Ni (mp-23) <1 1 1> <1 1 0> 0.151 321.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.152 40.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
343 113 113 0 0 0
113 343 113 0 0 0
113 113 343 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.9 -0.9 0 0 0
-0.9 3.5 -0.9 0 0 0
-0.9 -0.9 3.5 0 0 0
0 0 0 26.5 0 0
0 0 0 0 26.5 0
0 0 0 0 0 26.5
Shear Modulus GV
69 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
1.65
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc3InN (mp-31055) 0.0000 0.000 3
LuBRh3 (mp-3717) 0.0000 0.000 3
DyBPd3 (mp-10060) 0.0000 0.112 3
Sc3BPb (mp-10133) 0.0000 0.000 3
Mn3GaC (mp-21313) 0.0000 0.000 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ba3P2 (mp-1013551) 0.0000 0.447 2
Ca3As2 (mp-1096854) 0.0000 0.335 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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 Ni_pv Zn
Final Energy/Atom
-5.6230 eV
Corrected Energy
-28.1150 eV
-28.1150 eV = -28.1150 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77230
Submitted by
User remarks:
  • High pressure experimental phase
  • Zinc nickel carbide (1/3/1)

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)