material

Ni(HO)2

ID:

mp-27912


Tags: Theophrastite Nickel hydroxide Nickel dihydroxide - beta

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
AFM
Formation Energy / Atom
-1.237 eV

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

Energy Above Hull / Atom
0.011 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
3.79 g/cm3

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

Decomposes To
NiO + H2O
Band Gap
3.246 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 28101 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 164.4
BN (mp-984) <0 0 1> <0 0 1> 0.000 103.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 112.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 112.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 268.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.000 126.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 268.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.003 268.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 60.6
Al (mp-134) <1 1 1> <0 0 1> 0.006 112.5
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.006 253.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.007 126.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.009 126.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.009 291.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.009 164.4
LaF3 (mp-905) <1 1 0> <1 1 1> 0.009 186.5
Si (mp-149) <1 1 0> <1 1 0> 0.009 126.0
GaP (mp-2490) <1 0 0> <1 1 0> 0.012 151.2
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.012 253.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.013 203.7
Si (mp-149) <1 0 0> <1 1 0> 0.015 151.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.015 261.9
CdS (mp-672) <1 0 1> <1 0 0> 0.015 291.0
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.016 151.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.018 138.5
Mg (mp-153) <1 1 0> <0 0 1> 0.018 86.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.018 305.5
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.020 53.3
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.022 151.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.024 138.5
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.025 53.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.025 176.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.025 112.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.027 145.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.027 60.6
LaF3 (mp-905) <1 0 1> <1 1 1> 0.028 213.2
GaSe (mp-1943) <1 0 1> <1 0 0> 0.029 276.4
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.030 253.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.031 181.8
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.032 67.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.035 126.0
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.035 201.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.038 118.5
CdS (mp-672) <0 0 1> <0 0 1> 0.038 60.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.039 126.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.040 320.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.042 268.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.044 86.6
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.045 220.1
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.045 135.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.37 -0.00 0.00
-0.00 3.37 0.00
0.00 0.00 3.15
Dielectric Tensor εij (total)
7.02 -0.00 -0.00
-0.00 7.02 0.00
-0.00 0.00 4.14
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.30
Polycrystalline dielectric constant εpoly
(total)
6.06
Refractive Index n
1.82
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg(HO)2 (mp-30247) 0.1220 0.000 3
Fe(HO)2 (mp-626680) 0.1739 0.000 3
Zn(HO)2 (mp-625487) 0.1949 0.084 3
Co(HO)2 (mp-25489) 0.0522 0.037 3
Mn(HO)2 (mp-25546) 0.1154 0.002 3
Cd2H3ClO3 (mp-24015) 0.7203 0.000 4
Na2H6PtO6 (mp-632760) 0.7197 0.000 4
Na2Hf(HO)6 (mp-643896) 0.5833 0.018 4
TcSb(OF4)2 (mp-555059) 0.7335 0.000 4
CdHClO (mp-644222) 0.6390 0.000 4
KO2 (mp-998916) 0.4790 0.046 2
CsO2 (mp-684583) 0.4904 0.044 2
CaC2 (mp-684668) 0.4642 0.067 2
ThC2 (mp-10720) 0.4923 0.389 2
NaO2 (mp-1901) 0.5020 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv H O
Final Energy/Atom
-4.9546 eV
Corrected Energy
-56.6828 eV
-56.6828 eV = -49.5457 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 169978
  • 28101
Submitted by
User remarks:
  • Nickel dihydroxide - beta

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)