material

Na2NiO2

ID:

mp-765734

DOI:

10.17188/1296242


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
-1.219 eV

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

Energy Above Hull / Atom
0.036 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
3.60 g/cm3

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

Decomposes To
Na5NiO4 + NiO + Ni
Band Gap
2.006 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 153.1
GaTe (mp-542812) <0 0 1> <0 0 1> 222.0
DyScO3 (mp-31120) <1 0 1> <0 1 0> 55.4
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 207.6
WSe2 (mp-1821) <1 1 1> <0 0 1> 261.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 137.4
C (mp-66) <1 0 0> <0 1 1> 153.1
Ge (mp-32) <1 0 0> <0 1 0> 166.1
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 130.6
GaAs (mp-2534) <1 0 0> <0 1 0> 166.1
Ga2O3 (mp-886) <1 0 1> <1 1 1> 321.2
Ge (mp-32) <1 1 0> <0 0 1> 235.1
GaAs (mp-2534) <1 1 0> <0 0 1> 235.1
ZnSe (mp-1190) <1 0 0> <0 1 0> 166.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 104.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 104.5
WSe2 (mp-1821) <1 1 0> <0 0 1> 261.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 91.4
TiO2 (mp-390) <1 1 0> <1 1 0> 51.9
TbScO3 (mp-31119) <1 0 1> <0 1 0> 55.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 235.1
LiF (mp-1138) <1 0 0> <0 0 1> 182.8
TiO2 (mp-390) <1 0 0> <0 1 0> 110.7
Te2W (mp-22693) <0 1 0> <1 0 1> 320.7
GaSe (mp-1943) <1 0 1> <0 0 1> 209.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 222.0
ZnO (mp-2133) <1 1 0> <0 0 1> 91.4
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 207.6
SiC (mp-7631) <1 1 1> <0 0 1> 248.1
YVO4 (mp-19133) <1 0 1> <0 1 0> 138.4
KCl (mp-23193) <1 1 0> <1 0 0> 175.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 222.0
ZnO (mp-2133) <1 0 1> <0 1 1> 275.5
Te2W (mp-22693) <0 0 1> <0 0 1> 222.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 195.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 169.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 78.4
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 153.1
SiC (mp-8062) <1 1 0> <0 1 1> 244.9
LaF3 (mp-905) <1 0 1> <1 1 0> 207.6
MgF2 (mp-1249) <1 1 1> <1 0 1> 91.6
TiO2 (mp-390) <1 1 1> <0 1 1> 214.3
CeO2 (mp-20194) <1 0 0> <1 1 0> 207.6
InAs (mp-20305) <1 0 0> <0 0 1> 339.6
Si (mp-149) <1 0 0> <1 1 0> 207.6
ZnO (mp-2133) <0 0 1> <0 0 1> 104.5
TeO2 (mp-2125) <1 0 0> <0 0 1> 209.0
TiO2 (mp-2657) <1 0 1> <0 1 1> 153.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 51.9
AlN (mp-661) <0 0 1> <1 0 1> 137.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 50 21 0 0 0
50 130 58 0 0 0
21 58 238 0 0 0
0 0 0 15 0 0
0 0 0 0 -1 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
9.2 -3.6 0.1 0 0 0
-3.6 10 -2.1 0 0 0
0.1 -2.1 4.7 0 0 0
0 0 0 68.1 0 0
0 0 0 0 -674.3 0
0 0 0 0 0 118.7
Shear Modulus GV
29 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
-11 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
-17.84
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3LiIrO4 (mp-561288) 0.6067 0.000 4
Li5MnO3F (mp-763818) 0.6386 0.077 4
Li5CoO3F (mp-763995) 0.6215 0.133 4
Li5FeO3F (mp-764644) 0.6071 0.039 4
Li5NiO3F (mp-765386) 0.6123 0.083 4
Na2PtO2 (mp-22313) 0.4380 0.000 3
Li2NiO2 (mp-19183) 0.5956 0.057 3
Na2CuO2 (mp-755974) 0.2587 0.057 3
Li2CoO2 (mp-774134) 0.5605 0.145 3
K4IrO4 (mp-8429) 0.5816 0.000 3
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
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Na_pv Ni_pv O
Final Energy/Atom
-4.1603 eV
Corrected Energy
-24.3701 eV
-24.3701 eV = -20.8015 eV (uncorrected energy) - 2.1640 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)