material

ZnCoO2

ID:

mp-779972

DOI:

10.17188/1306708


Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.467 eV

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

Energy Above Hull / Atom
0.097 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
6.47 g/cm3

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

Decomposes To
ZnO + CoO
Band Gap
1.027 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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 201.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 250.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 201.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.009 153.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.009 129.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.009 201.8
Mg (mp-153) <0 0 1> <0 0 1> 0.010 104.9
C (mp-48) <1 1 1> <0 0 1> 0.013 169.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.021 201.8
CdS (mp-672) <1 0 0> <0 0 1> 0.021 201.8
Ni (mp-23) <1 1 0> <1 1 0> 0.027 157.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.028 56.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.029 231.1
Mg (mp-153) <1 1 0> <0 0 1> 0.031 145.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.039 314.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.040 226.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.043 104.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.044 104.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.045 209.8
Mg (mp-153) <1 0 1> <1 0 0> 0.046 227.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.046 104.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.049 169.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.049 314.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.052 153.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.056 161.4
C (mp-66) <1 1 1> <0 0 1> 0.065 153.3
GaN (mp-804) <1 0 0> <0 0 1> 0.073 153.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.074 56.5
BN (mp-984) <1 0 0> <0 0 1> 0.077 153.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.078 129.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.079 161.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.081 48.4
Al (mp-134) <1 1 0> <0 0 1> 0.085 161.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.091 161.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.091 153.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.103 153.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.107 78.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.109 193.7
Si (mp-149) <1 1 1> <0 0 1> 0.110 153.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.115 56.5
C (mp-48) <1 0 1> <0 0 1> 0.116 258.2
Cu (mp-30) <1 0 0> <0 0 1> 0.117 145.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.119 129.1
GaN (mp-804) <1 1 0> <0 0 1> 0.121 145.3
C (mp-66) <1 1 0> <0 0 1> 0.123 161.4
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.123 201.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.128 227.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.130 45.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.133 201.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.136 91.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 129 119 -13 -0 0
129 259 119 13 0 0
119 119 275 -0 0 0
-13 13 -0 61 0 0
-0 0 0 0 61 -13
0 0 0 0 -13 65
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.3 -1.5 1.7 0 0
-2.3 5.8 -1.5 -1.7 0 0
-1.5 -1.5 4.9 0 0 0
1.7 -1.7 0 17 0 0
0 0 0 0 17 3.5
0 0 0 0 3.5 16.1
Shear Modulus GV
66 GPa
Bulk Modulus KV
170 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
170 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2273 0.024 4
Li2TiCrO4 (mp-773295) 0.2361 0.082 4
LiNi4O4F (mp-765814) 0.2254 0.033 4
Li2FeCuO4 (mp-773460) 0.2168 0.045 4
Li2NiSnO4 (mp-775035) 0.2416 0.003 4
MnO (mp-714882) 0.0100 0.000 2
MnS (mp-2065) 0.0032 0.060 2
CuO (mp-704419) 0.0031 0.182 2
NiO (mp-715434) 0.0031 0.000 2
CoO (mp-19079) 0.0031 0.020 2
LiYSe2 (mp-15794) 0.0157 0.000 3
LiErSe2 (mp-15797) 0.0072 0.000 3
LiHoSe2 (mp-15796) 0.0107 0.000 3
LiDySe2 (mp-15795) 0.0152 0.000 3
LiErS2 (mp-15791) 0.0167 0.000 3
Bi (mp-567597) 0.1195 0.061 1
Sc (mp-1008681) 0.1195 0.720 1
S (mp-10869) 0.1194 0.622 1
C (mp-998866) 0.1195 2.754 1
Ca (mp-10683) 0.1195 0.419 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Zn Co O
Final Energy/Atom
-5.2105 eV
Corrected Energy
-24.1207 eV
-24.1207 eV = -20.8421 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

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)