material

NaCrO2

ID:

mp-578614

DOI:

10.17188/1276618


Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.258 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
4.12 g/cm3

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

Decomposes To
Stable
Band Gap
2.911 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
R3m [166]
Hall
-R 3 2"
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]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 152.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 201.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 249.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 201.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.004 201.1
C (mp-48) <1 1 1> <0 0 1> 0.006 168.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.006 56.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.018 201.1
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.032 254.9
Mg (mp-153) <0 0 1> <0 0 1> 0.033 104.6
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.037 254.9
CdS (mp-672) <1 0 0> <0 0 1> 0.039 201.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.046 152.8
GaN (mp-804) <1 0 0> <1 1 0> 0.053 85.0
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.058 85.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.066 168.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.071 313.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.077 201.1
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.083 313.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.083 104.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.084 104.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.084 225.2
ZnO (mp-2133) <1 1 0> <0 0 1> 0.086 209.1
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.089 254.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.092 201.1
GaN (mp-804) <1 1 1> <0 0 1> 0.093 273.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.095 152.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.096 104.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.097 48.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.104 160.8
C (mp-66) <1 1 1> <0 0 1> 0.113 152.8
InP (mp-20351) <1 1 1> <0 0 1> 0.115 249.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.119 233.2
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.122 348.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.124 56.3
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.125 353.9
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.127 85.0
Mg (mp-153) <1 0 0> <1 1 0> 0.131 85.0
Cu (mp-30) <1 0 0> <0 0 1> 0.134 144.8
BN (mp-984) <1 0 0> <0 0 1> 0.135 152.8
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.139 170.0
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.149 160.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.150 160.8
KCl (mp-23193) <1 1 0> <0 0 1> 0.151 289.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.155 160.8
Al (mp-134) <1 1 1> <0 0 1> 0.156 201.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.159 128.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.159 128.7
Mg (mp-153) <1 1 1> <0 0 1> 0.160 209.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.160 152.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
282 68 51 10 -0 0
68 282 51 -10 -0 0
51 51 195 -0 -0 0
10 -10 -0 59 0 -0
-0 -0 -0 0 59 10
0 0 0 -0 10 107
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.8 -0.8 -0.8 0 0
-0.8 3.9 -0.8 0.8 0 0
-0.8 -0.8 5.6 0 0 0
-0.8 0.8 0 17.3 0 0
0 0 0 0 17.3 -1.6
0 0 0 0 -1.6 9.5
Shear Modulus GV
84 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.69 -0.08 -0.42
-0.08 4.77 -0.26
-0.42 -0.26 3.41
Dielectric Tensor εij (total)
10.41 -0.22 -1.19
-0.22 10.63 -0.73
-1.19 -0.73 6.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.29
Polycrystalline dielectric constant εpoly
(total)
9.28
Refractive Index n
2.07
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Na_pv Cr_pv O
Final Energy/Atom
-6.6094 eV
Corrected Energy
-29.8552 eV
-29.8552 eV = -26.4376 eV (uncorrected energy) - 2.0130 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • Na ion battery cathode
  • layered

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)