material

NiCO3

ID:

mp-19147

DOI:

10.17188/1193971


Tags: Nickel carbonate Gaspeite

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.547 eV

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

Energy Above Hull / Atom
0.000 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
4.23 g/cm3

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

Decomposes To
Stable
Band Gap
3.403 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
R3c [167]
Hall
-R 3 2"c
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 ↑ ↓

  • 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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.002 356.5
Te2W (mp-22693) <0 1 0> <1 0 1> 0.004 215.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.004 69.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.005 56.3
C (mp-48) <0 0 1> <0 0 1> 0.006 131.3
BN (mp-984) <0 0 1> <0 0 1> 0.006 168.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.013 75.1
InP (mp-20351) <1 1 1> <0 0 1> 0.032 243.9
GaN (mp-804) <0 0 1> <0 0 1> 0.033 168.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.033 138.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.034 168.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 168.9
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.037 207.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.043 300.2
Ag (mp-124) <1 1 1> <0 0 1> 0.044 356.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.045 93.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.048 168.9
Al (mp-134) <1 0 0> <0 0 1> 0.049 131.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.050 300.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.051 187.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.053 225.2
AlN (mp-661) <1 0 1> <0 0 1> 0.064 319.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.072 131.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.072 150.1
GaN (mp-804) <1 1 1> <1 0 0> 0.075 277.2
Mg (mp-153) <0 0 1> <0 0 1> 0.080 168.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.083 131.3
BN (mp-984) <1 1 1> <1 1 0> 0.089 240.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.098 75.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.105 75.1
Au (mp-81) <1 1 1> <0 0 1> 0.109 356.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.112 56.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.123 337.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.123 300.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.124 75.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.125 300.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.128 93.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.136 300.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.139 319.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.140 243.9
AlN (mp-661) <0 0 1> <0 0 1> 0.142 75.1
AlN (mp-661) <1 0 0> <1 0 0> 0.148 138.6
AlN (mp-661) <1 1 0> <1 1 0> 0.148 240.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.148 277.2
SiC (mp-11714) <1 0 1> <1 0 1> 0.152 287.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.154 225.2
BN (mp-984) <1 0 1> <0 0 1> 0.155 225.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.158 131.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.159 56.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.160 243.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
271 90 71 17 0 0
90 271 71 -17 -0 0
71 71 160 -0 -0 0
17 -17 -0 56 0 -0
0 -0 -0 0 56 17
0 0 0 -0 17 90
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.2 -1.5 -1.7 0 0
-1.2 4.6 -1.5 1.7 0 0
-1.5 -1.5 7.6 0 0 0
-1.7 1.7 0 18.8 0 0
0 0 0 0 18.8 -3.5
0 0 0 0 -3.5 11.7
Shear Modulus GV
72 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.69 -0.10 -0.33
-0.10 3.78 -0.22
-0.33 -0.22 3.11
Dielectric Tensor εij (total)
7.07 -0.13 -0.43
-0.13 7.18 -0.28
-0.43 -0.28 6.31
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.53
Polycrystalline dielectric constant εpoly
(total)
6.85
Refractive Index n
1.88
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: C O Ni_pv
Final Energy/Atom
-6.6545 eV
Corrected Energy
-75.0870 eV
-75.0870 eV = -66.5453 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173985
  • 61067

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)