material

NaFePO4

ID:

mp-19226

DOI:

10.17188/1194087


Tags: Sodium iron phosphate(V) Sodium iron(II) ortho-phosphate Sodium iron phosphate High pressure experimental phase Maricite

Material Details

Final Magnetic Moment
16.000 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
-2.488 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
3.57 g/cm3

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

Decomposes To
Stable
Band Gap
4.040 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
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]
Ni (mp-23) <1 1 0> <1 1 0> 0.003 157.1
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.009 71.0
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.011 139.9
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.013 217.4
CdS (mp-672) <1 0 1> <0 1 1> 0.018 293.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.021 354.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.023 354.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.025 319.3
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.025 293.0
SiC (mp-11714) <1 0 1> <1 1 1> 0.028 258.5
Au (mp-81) <1 1 1> <0 0 1> 0.032 212.9
KCl (mp-23193) <1 1 0> <0 1 0> 0.033 233.2
Cu (mp-30) <1 1 0> <0 1 0> 0.038 93.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.038 177.4
Al (mp-134) <1 0 0> <0 1 0> 0.052 326.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.053 126.4
Te2W (mp-22693) <0 0 1> <0 1 1> 0.054 175.8
KCl (mp-23193) <1 0 0> <0 1 0> 0.054 326.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.057 252.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.060 326.4
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.063 175.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.063 233.2
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.065 217.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.069 252.8
Te2W (mp-22693) <0 1 0> <0 0 1> 0.071 106.4
CaCO3 (mp-3953) <1 0 0> <0 1 1> 0.071 175.8
Ag (mp-124) <1 1 1> <0 0 1> 0.071 212.9
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.077 186.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.091 235.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.099 319.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.099 283.8
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.099 93.3
C (mp-48) <0 0 1> <0 0 1> 0.108 177.4
Ni (mp-23) <1 0 0> <0 1 1> 0.110 234.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.113 283.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.119 283.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.125 252.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.133 279.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.134 283.8
Cu (mp-30) <1 0 0> <0 0 1> 0.136 106.4
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.138 93.3
Ge (mp-32) <1 1 1> <0 0 1> 0.146 283.8
SiC (mp-7631) <1 0 1> <0 1 1> 0.149 234.4
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.151 175.8
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.151 175.8
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.153 46.6
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.157 139.9
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.159 293.0
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.160 126.4
SiC (mp-11714) <1 0 0> <0 1 0> 0.166 93.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 49 45 0 0 0
49 157 62 0 0 0
45 62 150 0 0 -0
0 0 0 55 0 0
0 0 0 0 24 0
0 0 -0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
8.5 -2 -1.7 0 0 0
-2 8.1 -2.8 0 0 0
-1.7 -2.8 8.3 0 0 0
0 0 0 18.2 0 0
0 0 0 0 41.5 0
0 0 0 0 0 23.7
Shear Modulus GV
43 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaMnPO4 (mp-19619) 0.1666 0.000 4
NaCoPO4 (mp-19665) 0.0729 0.033 4
CaMgSiO4 (mp-649595) 0.2412 0.058 4
NaFePO4 (mp-763946) 0.2450 0.006 4
NaNiPO4 (mp-764105) 0.3280 0.034 4
Sc2O3 (mp-775837) 0.7325 0.082 2
Mn2O3 (mp-771717) 0.7191 0.085 2
Fe2O3 (mp-628327) 0.7065 0.037 2
K2TeO4 (mp-773785) 0.5365 0.000 3
K2WO4 (mp-772367) 0.4482 0.013 3
Na2SO4 (mp-505274) 0.4387 0.006 3
K2SO4 (mp-677242) 0.4758 0.017 3
Rb2SeO4 (mp-677526) 0.4476 0.016 3
Li4V2Si(PO6)2 (mp-770503) 0.5606 0.084 5
Li4V2Si(PO6)2 (mp-778895) 0.5555 0.083 5
Na3LiSbP2O9 (mp-761144) 0.5609 0.083 5
Li4V2Si(PO6)2 (mp-770190) 0.4449 0.083 5
Li4V2Si(PO6)2 (mp-770404) 0.4811 0.085 5
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 P Fe_pv
Final Energy/Atom
-6.6847 eV
Corrected Energy
-209.3408 eV
-209.3408 eV = -187.1721 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 193244
  • 237852
  • 56292
  • 85671
Submitted by
User remarks:
  • High pressure experimental phase
  • Sodium iron phosphate

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)