material

Na3CoO3

ID:

mp-774092

DOI:

10.17188/1302341


Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-1.500 eV

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

Energy Above Hull / Atom
0.100 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
3.09 g/cm3

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

Decomposes To
Na3CoO3
Band Gap
1.116 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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]
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.002 279.4
Al (mp-134) <1 0 0> <0 0 1> 0.003 81.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.003 163.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.004 327.4
GaN (mp-804) <0 0 1> <0 0 1> 0.004 286.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.012 81.8
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.013 279.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.016 163.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.020 327.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.022 245.5
LaF3 (mp-905) <1 0 1> <1 0 1> 0.023 279.4
GaN (mp-804) <1 0 1> <0 0 1> 0.025 327.4
CsI (mp-614603) <1 1 0> <0 1 1> 0.025 175.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.025 163.7
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.026 175.2
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.028 292.1
Au (mp-81) <1 1 1> <0 1 0> 0.028 333.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.029 163.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.029 286.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.035 83.6
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.036 116.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.041 186.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.043 280.4
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.043 93.1
GaN (mp-804) <1 0 0> <0 0 1> 0.044 204.6
AlN (mp-661) <0 0 1> <0 0 1> 0.047 204.6
C (mp-48) <1 1 1> <1 1 1> 0.048 102.0
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.050 250.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.052 286.5
Ag (mp-124) <1 1 1> <0 1 0> 0.052 333.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.053 280.4
TiO2 (mp-390) <1 0 1> <1 0 1> 0.055 279.4
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.057 250.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.058 279.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.058 186.2
Ge (mp-32) <1 0 0> <0 0 1> 0.058 163.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.060 327.4
C (mp-66) <1 0 0> <0 0 1> 0.061 163.7
Ni (mp-23) <1 1 0> <1 1 0> 0.061 280.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.063 250.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.065 327.4
AlN (mp-661) <1 0 0> <1 1 0> 0.067 93.5
C (mp-48) <0 0 1> <0 0 1> 0.069 245.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.069 327.4
MgO (mp-1265) <1 1 0> <0 1 1> 0.072 233.7
SiC (mp-11714) <1 0 0> <1 0 1> 0.073 93.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.074 327.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.075 93.1
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.076 279.4
KCl (mp-23193) <1 1 1> <1 0 1> 0.077 279.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 47 32 0 0 0
47 55 41 0 0 0
32 41 104 0 0 0
0 0 0 7 0 0
0 0 0 0 13 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
21.8 -18.9 0.7 0 0 0
-18.9 41.8 -10.6 0 0 0
0.7 -10.6 13.5 0 0 0
0 0 0 148.3 0 0
0 0 0 0 74.8 0
0 0 0 0 0 22.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
54 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
52 GPa
Elastic Anisotropy
3.31
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3CoO3 (mp-850108) 0.5565 0.203 3
Na3MnO3 (mp-850074) 0.4377 0.034 3
Na3NiO3 (mp-849937) 0.2578 0.102 3
Na3CuO3 (mp-761827) 0.3613 0.005 3
Na3AuO3 (mp-768915) 0.5423 0.000 3
Cs2Na2IrO4 (mp-616507) 0.5935 0.050 4
Rb2Na2IrO4 (mp-555091) 0.6327 0.000 4
K2Na2IrO4 (mp-559878) 0.6742 0.000 4
CaEu2(CuO3)2 (mvc-16487) 0.7365 0.057 4
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: Na_pv Co O
Final Energy/Atom
-4.6300 eV
Corrected Energy
-144.4369 eV
Uncorrected energy = -129.6409 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV Corrected energy = -144.4369 eV

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)