material

NaCrO2

ID:

mp-578604


Tags: Sodium chromate(III)

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
AFM
Formation Energy / Atom
-2.274 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
4.14 g/cm3

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

Decomposes To
Stable
Band Gap
2.859 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
1
Crystal System
trigonal

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%)

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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.81 0.00 0.00
0.00 4.81 -0.00
0.00 -0.00 3.24
Dielectric Tensor εij (total)
10.77 0.00 0.00
0.00 10.77 -0.00
0.00 -0.00 6.32
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.29
Polycrystalline dielectric constant εpoly
(total)
9.28
Refractive Index n
2.07
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrHfN2 (mp-9383) 0.0245 0.032 3
KTlO2 (mp-8175) 0.0060 0.000 3
NaNiO2 (mp-578619) 0.0322 0.018 3
RbLaS2 (mp-9361) 0.0303 0.000 3
Eu2PI (mp-569689) 0.0535 0.000 3
Na3Mn2SbO6 (mp-985626) 0.4925 0.000 4
Na3Ni2SbO6 (mp-971678) 0.3000 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.3971 0.031 4
Na3Co2SbO6 (mp-561940) 0.4482 0.015 4
Na3Co2SbO6 (mp-19087) 0.3501 0.000 4
Sb2Te (mp-6997) 0.3525 0.016 2
Bi4Se3 (mp-27607) 0.3328 0.005 2
TlS (mp-998912) 0.2042 0.062 2
Bi2Te3 (mp-34202) 0.3736 0.000 2
Sb8Te3 (mp-12826) 0.3604 0.003 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.3793 0.005 5
Na (mp-999501) 0.5662 0.114 1
Xe (mp-979286) 0.6934 0.006 1
Bi (mp-23152) 0.6911 0.000 1
Te (mp-570459) 0.6468 0.044 1
Sb (mp-104) 0.7042 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Na_pv Cr_pv O
Final Energy/Atom
-6.6352 eV
Corrected Energy
-119.8341 eV
-119.8341 eV = -106.1637 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 182235
  • 108817
  • 24595
Submitted by
User remarks:
  • Sodium chromate(III)

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)