material

Na2FeO2

ID:

mp-849318

DOI:

10.17188/1308185


Material Details

Final Magnetic Moment
8.000 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
-1.622 eV

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

Energy Above Hull / Atom
0.038 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
3.29 g/cm3

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

Decomposes To
Na3FeO3 + Fe
Band Gap
0.648 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic
  • 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]
GaAs (mp-2534) <1 1 0> <0 1 0> 0.001 280.9
PbS (mp-21276) <1 1 0> <0 1 0> 0.002 51.1
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.003 153.2
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.004 280.9
Ge (mp-32) <1 1 0> <0 1 0> 0.006 280.9
C (mp-48) <1 1 1> <1 0 0> 0.007 269.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.010 127.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.016 254.0
GaP (mp-2490) <1 0 0> <0 1 0> 0.019 332.0
KCl (mp-23193) <1 1 0> <0 1 0> 0.020 229.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.022 222.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.023 127.0
C (mp-48) <0 0 1> <0 1 0> 0.027 127.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.027 332.0
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.028 222.2
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.028 102.1
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.031 357.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.035 280.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.037 280.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.039 280.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.041 222.2
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.042 178.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.044 222.2
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.045 203.7
Cu (mp-30) <1 0 0> <0 1 1> 0.047 285.2
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.048 325.9
ZnO (mp-2133) <1 1 0> <0 1 0> 0.049 153.2
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.049 255.4
SiC (mp-11714) <0 0 1> <0 1 0> 0.051 229.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.053 229.8
C (mp-66) <1 0 0> <1 0 1> 0.054 190.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.058 254.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.059 204.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.062 229.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.064 127.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.065 95.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.065 285.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.067 222.2
SiC (mp-11714) <1 0 1> <0 1 0> 0.067 127.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.070 178.8
Si (mp-149) <1 0 0> <0 1 0> 0.072 332.0
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.073 296.3
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.075 306.4
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.076 332.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.080 95.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.081 222.2
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.082 98.8
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.083 325.9
Ni (mp-23) <1 1 1> <0 1 0> 0.088 127.7
C (mp-48) <1 0 0> <0 1 0> 0.088 332.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
85 44 15 0 0 0
44 87 18 0 0 0
15 18 211 0 0 0
0 0 0 11 0 0
0 0 0 0 -1 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
16 -8 -0.5 0 0 0
-8 15.7 -0.8 0 0 0
-0.5 -0.8 4.8 0 0 0
0 0 0 89.2 0 0
0 0 0 0 -1293.9 0
0 0 0 0 0 28.3
Shear Modulus GV
30 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
-4 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
-37.93
Poisson's Ratio
0.40

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.13031 0.00000
0.00000 0.00000 0.00000 -0.03865 0.00000 0.00000
-0.34393 -0.40543 0.08463 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.16788 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.60000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Na_pv Fe_pv O
Final Energy/Atom
-4.9863 eV
Corrected Energy
-58.1384 eV
-58.1384 eV = -49.8632 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)