material

NaFe2O3

ID:

mp-18728

DOI:

10.17188/1193408


Tags: High pressure experimental phase Sodium ferrate - Beta Sodium ferrate(III) - beta

Material Details

Final Magnetic Moment
9.000 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
-1.764 eV

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

Energy Above Hull / Atom
0.084 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
4.62 g/cm3

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

Decomposes To
FeO + NaFeO2
Band Gap
0.000 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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]
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.006 83.9
AlN (mp-661) <1 1 1> <0 0 1> -0.001 142.6
Ag (mp-124) <1 1 1> <0 0 1> 0.000 209.7
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.003 125.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.007 75.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.009 159.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.010 219.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.010 167.8
Ge (mp-32) <1 1 0> <0 0 1> 0.010 234.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.010 121.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.011 134.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.012 167.8
C (mp-48) <0 0 1> <0 0 1> 0.013 100.7
Cu (mp-30) <1 1 1> <0 0 1> 0.014 159.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.016 176.1
WS2 (mp-224) <1 1 0> <0 0 1> 0.018 234.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.018 121.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.020 234.9
Au (mp-81) <1 1 1> <0 0 1> 0.020 209.7
GaSe (mp-1943) <1 0 1> <1 0 1> 0.021 206.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.022 83.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 194.9
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.023 117.4
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.024 335.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.025 134.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.025 73.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.027 234.9
SiC (mp-7631) <1 1 1> <0 0 1> 0.029 243.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.032 335.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.032 211.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.033 25.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.034 159.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.037 194.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.037 75.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.039 276.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.040 142.6
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.041 209.7
GaN (mp-804) <1 0 1> <0 0 1> 0.042 134.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.042 201.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.042 121.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.046 257.7
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.048 234.9
BN (mp-984) <1 1 1> <1 1 0> 0.049 168.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.049 75.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.052 33.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.053 194.9
PbS (mp-21276) <1 0 0> <1 0 1> 0.054 180.4
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.057 335.0
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.058 283.5
AlN (mp-661) <0 0 1> <0 0 1> 0.061 8.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 131 61 -25 -0 0
131 187 61 25 0 0
61 61 202 -0 -0 0
-25 25 -0 49 0 0
-0 0 -0 0 49 -25
0 0 0 0 -25 28
Compliance Tensor Sij (10-12Pa-1)
18 -14.5 -1.1 16.7 0 0
-14.5 18 -1.1 -16.7 0 0
-1.1 -1.1 5.6 0 0 0
16.7 -16.7 0 37.5 0 0
0 0 0 0 37.5 33.4
0 0 0 0 33.4 65.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
5.24
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3Co2SbO6 (mp-19087) 0.3071 0.000 4
Na3Ni2SbO6 (mp-971678) 0.2653 0.000 4
Na3Co2SbO6 (mp-561940) 0.3832 0.098 4
Li2VO2F (mp-763175) 0.4092 0.095 4
Li2VO2F (mp-763844) 0.4298 0.092 4
Sn4As3 (mp-12531) 0.2223 0.000 2
Sb2Te (mp-6997) 0.2777 0.575 2
Bi4Se3 (mp-27607) 0.2659 0.011 2
Bi4Te3 (mp-28229) 0.2455 0.002 2
TlS (mp-998912) 0.2387 0.058 2
NaCrSe2 (mp-3332) 0.1956 0.000 3
NaCrS2 (mp-5693) 0.1969 0.002 3
RbCeSe2 (mp-10777) 0.1964 0.000 3
RbPrS2 (mp-9362) 0.1974 0.000 3
NaNi2O3 (mp-764004) 0.0808 0.015 3
Xe (mp-979286) 0.7174 0.006 1
Bi (mp-23152) 0.7371 0.000 1
Na (mp-999501) 0.6647 0.129 1
Te (mp-570459) 0.6099 0.041 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Na_pv Fe_pv
Final Energy/Atom
-6.0084 eV
Corrected Energy
-43.6231 eV
-43.6231 eV = -36.0502 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 424349
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium ferrate(III) - beta

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)