material

Si(NiO2)2

ID:

mp-18766

DOI:

10.17188/1193462


Tags: Dinickel silicate Unnamed_Spinel Nickel silicate - gamma Nickel silicate

Material Details

Final Magnetic Moment
8.000 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
-1.932 eV

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

Energy Above Hull / Atom
0.024 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
5.20 g/cm3

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

Decomposes To
Si(NiO2)2
Band Gap
3.386 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.000 114.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 65.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 93.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 186.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 65.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.009 93.2
Ni (mp-23) <1 1 0> <1 1 0> 0.010 279.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.013 114.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.013 114.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.015 114.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.032 329.4
Cu (mp-30) <1 0 0> <1 0 0> 0.039 65.9
Ge (mp-32) <1 0 0> <1 0 0> 0.045 65.9
Ge (mp-32) <1 1 0> <1 1 0> 0.045 93.2
AlN (mp-661) <1 0 1> <1 0 0> 0.047 197.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.047 279.5
C (mp-66) <1 0 0> <1 0 0> 0.049 329.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.053 263.6
Al (mp-134) <1 0 0> <1 0 0> 0.064 65.9
Al (mp-134) <1 1 0> <1 1 0> 0.065 93.2
Al (mp-134) <1 1 1> <1 1 1> 0.065 114.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.070 329.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.072 329.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.078 131.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.080 186.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.087 279.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.091 279.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.104 65.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.104 93.2
LiF (mp-1138) <1 1 1> <1 1 1> 0.104 114.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.116 93.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.121 65.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.121 93.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.121 114.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.127 197.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.128 65.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.129 93.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.129 114.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.138 329.4
BN (mp-984) <1 0 1> <1 0 0> 0.147 263.6
CdS (mp-672) <1 1 1> <1 0 0> 0.165 263.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.165 329.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.174 93.2
C (mp-48) <1 0 1> <1 0 0> 0.186 263.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.192 65.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.192 93.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.204 131.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.208 131.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.212 93.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 132 132 0 0 0
132 331 132 0 0 0
132 132 331 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.1 -1.1 0 0 0
-1.1 3.9 -1.1 0 0 0
-1.1 -1.1 3.9 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
101 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.28

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: O Si Ni_pv
Final Energy/Atom
-6.1581 eV
Corrected Energy
-100.4880 eV
-100.4880 eV = -86.2137 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40992
  • 200129
  • 200130
  • 200131
  • 100548
  • 100549
  • 100550
  • 100545
  • 100551
  • 100544
  • 100546
  • 40995
  • 100547
  • 2136
  • 40994
  • 40993

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)