material

Na4P2O7

ID:

mp-27579

DOI:

10.17188/1201794


Tags: High pressure experimental phase Tetrasodium diphosphate(V)

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
Non-magnetic
Formation Energy / Atom
-2.627 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
2.51 g/cm3

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

Decomposes To
Stable
Band Gap
4.416 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
Crystal System
orthorhombic

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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.014 309.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 154.7
BN (mp-984) <0 0 1> <0 0 1> 0.015 103.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.016 224.1
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.021 272.3
GaP (mp-2490) <1 0 0> <0 1 1> 0.021 90.8
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.025 272.3
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.027 90.8
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.032 90.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.034 309.4
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.036 298.8
AlN (mp-661) <1 0 0> <0 1 0> 0.036 298.8
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.037 272.3
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.038 272.3
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.040 272.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.041 309.4
Mg (mp-153) <1 1 1> <0 1 0> 0.042 149.4
AlN (mp-661) <0 0 1> <0 0 1> 0.045 51.6
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.046 181.5
BN (mp-984) <1 0 0> <0 1 1> 0.048 272.3
Si (mp-149) <1 0 0> <0 1 1> 0.051 90.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.053 154.7
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.053 90.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.058 154.7
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.060 272.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.062 154.7
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.062 272.3
Mg (mp-153) <0 0 1> <1 1 1> 0.063 157.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.064 51.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.065 51.6
C (mp-48) <1 0 0> <0 0 1> 0.069 154.7
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.070 149.4
GaTe (mp-542812) <1 0 0> <0 0 1> 0.072 309.4
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.074 138.8
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.080 90.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.086 154.7
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.087 272.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.092 128.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.094 128.9
Te2W (mp-22693) <0 0 1> <0 1 0> 0.096 224.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.099 257.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.102 309.4
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.103 272.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.103 309.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.105 257.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.106 154.7
CsI (mp-614603) <1 0 0> <0 1 1> 0.109 181.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.110 257.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.111 154.7
SiC (mp-11714) <1 1 1> <0 1 0> 0.126 224.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 24 33 0 0 0
24 105 14 0 0 0
33 14 78 0 0 0
0 0 0 13 0 0
0 0 0 0 22 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
13.7 -2.4 -5.3 0 0 0
-2.4 10.2 -0.8 0 0 0
-5.3 -0.8 15.2 0 0 0
0 0 0 75.4 0 0
0 0 0 0 44.9 0
0 0 0 0 0 43.2
Shear Modulus GV
25 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2Co2Si2O7 (mp-763386) 0.5162 0.072 4
Li2Si2Ni2O7 (mp-767331) 0.5115 0.078 4
Li2Fe2Si2O7 (mp-761405) 0.4956 0.046 4
LiCoPO4 (mp-761815) 0.4728 0.071 4
Li2VSiO4 (mp-767138) 0.4917 0.088 4
Na4CoO4 (mp-764107) 0.5833 0.065 3
Li4VF6 (mp-868422) 0.5799 0.101 3
Li4CoO4 (mp-763311) 0.5184 0.074 3
Li4Fe2O5 (mp-770893) 0.4392 0.087 3
Na2Ge2O5 (mp-772811) 0.5263 0.009 3
Y4V13Si2(SbO14)2 (mvc-9516) 0.5955 0.296 5
Sr2AlGaW2O7 (mvc-16391) 0.6057 0.505 5
Y4Ti13Si2(SbO14)2 (mvc-9261) 0.6040 0.397 5
Na3Li2Al(SiO4)2 (mp-1020163) 0.6074 0.006 5
Li5Co2Cu2(PO4)4 (mp-766608) 0.4634 0.063 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Na_pv P
Final Energy/Atom
-6.1424 eV
Corrected Energy
-339.0673 eV
-339.0673 eV = -319.4032 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10370
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetrasodium diphosphate(V)

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)