material

NaFeO2

ID:

mp-19359

DOI:

10.17188/1194365

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: Sodium ferrate(III) Sodium ferrate(III) - alpha Sodium irondioxid - alpha Sodium iron dioxide

Material Details

Final Magnetic Moment
5.000 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
-1.938 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
4.20 g/cm3

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

Decomposes To
Stable
Band Gap
1.992 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

Electronic Structure

Topological data for ICSD ID 75588 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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%)

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.001 105.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 154.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.005 202.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 105.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 105.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 154.1
C (mp-66) <1 1 1> <0 0 1> 0.016 154.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.020 162.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.020 56.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.023 202.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.024 227.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.028 251.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.030 86.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.036 154.1
Si (mp-149) <1 1 1> <0 0 1> 0.040 154.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.041 86.4
Ni (mp-23) <1 0 0> <0 0 1> 0.041 259.5
GaAs (mp-2534) <1 1 1> <0 0 1> 0.043 56.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.044 154.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.045 202.8
C (mp-48) <1 1 1> <0 0 1> 0.050 170.3
CdS (mp-672) <1 0 0> <0 0 1> 0.051 202.8
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.054 316.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.057 105.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.061 86.4
Mg (mp-153) <1 1 1> <0 0 1> 0.062 210.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.062 162.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.062 105.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.067 202.8
GaN (mp-804) <1 1 1> <0 0 1> 0.069 275.8
BN (mp-984) <1 0 1> <0 0 1> 0.069 219.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.074 316.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.077 202.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.078 56.8
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.078 202.8
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.089 202.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.091 194.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.093 275.8
AlN (mp-661) <1 0 0> <1 1 0> 0.096 172.8
Ge (mp-32) <1 1 1> <0 0 1> 0.098 56.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.103 170.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.103 162.2
SiC (mp-11714) <1 1 0> <0 0 1> 0.106 162.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.109 151.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.111 113.6
SiC (mp-7631) <1 1 0> <0 0 1> 0.114 81.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.114 32.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.122 105.4
InAs (mp-20305) <1 1 0> <0 0 1> 0.122 162.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.123 162.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 80 47 1 0 0
80 251 47 -1 0 0
47 47 195 0 0 0
1 -1 0 55 0 0
0 0 0 0 55 1
0 0 0 0 1 85
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.3 -0.8 -0.1 0 0
-1.3 4.6 -0.8 0.1 0 0
-0.8 -0.8 5.5 0 0 0
-0.1 0.1 0 18.1 0 0
0 0 0 0 18.1 -0.3
0 0 0 0 -0.3 11.7
Shear Modulus GV
74 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.08 -0.00 -0.00
-0.00 5.08 -0.00
-0.00 -0.00 3.27
Dielectric Tensor εij (total)
18.58 -0.00 -0.00
-0.00 18.58 -0.00
-0.00 -0.00 7.06
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.47
Polycrystalline dielectric constant εpoly
(total)
14.74
Refractive Index n
2.12
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbLaSe2 (mp-7176) 0.0287 0.000 3
NaVO2 (mp-19391) 0.0197 0.000 3
KGdS2 (mp-15784) 0.0516 0.000 3
NaVO2 (mp-578613) 0.0159 0.000 3
NaFeO2 (mp-578612) 0.0198 0.000 3
Na3Ni2SbO6 (mp-971678) 0.2943 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.3980 0.022 4
Li4Mn3WO8 (mp-773363) 0.4516 0.096 4
Na3Co2SbO6 (mp-561940) 0.4360 0.094 4
Na3Co2SbO6 (mp-19087) 0.3437 0.000 4
Sb2Te (mp-6997) 0.3292 0.019 2
Bi4Se3 (mp-27607) 0.3113 0.011 2
TlS (mp-998912) 0.1052 0.058 2
Sb8Te3 (mp-12826) 0.3352 0.015 2
Bi4Te3 (mp-28229) 0.3415 0.002 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.3809 0.003 5
Na (mp-999501) 0.5520 0.129 1
Xe (mp-979286) 0.6862 0.006 1
Sb (mp-632286) 0.7004 0.066 1
Bi (mp-23152) 0.6792 0.000 1
Te (mp-570459) 0.6207 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: Na_pv Fe_pv O
Final Energy/Atom
-5.8140 eV
Corrected Energy
-27.3938 eV
-27.3938 eV = -23.2562 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 37157
  • 75588
  • 167376
  • 167377
  • 187705
  • 420380
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User remarks:
  • Sodium ferrate(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)