material

Na2CoP2O7

ID:

mp-1011860

DOI:

10.17188/1328093


Material Details

Final Magnetic Moment
12.000 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
-2.493 eV

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

Energy Above Hull / Atom
0.001 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
2.89 g/cm3

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

Decomposes To
NaCoPO4 + NaPO3
Band Gap
3.013 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.001 72.1
AlN (mp-661) <1 0 0> <0 1 1> 0.011 171.9
Cu (mp-30) <1 0 0> <0 1 0> 0.012 234.1
Mg (mp-153) <1 0 0> <0 0 1> 0.013 216.2
Au (mp-81) <1 0 0> <1 1 -1> 0.018 261.3
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.022 86.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.022 140.5
Ag (mp-124) <1 0 0> <1 1 -1> 0.024 261.3
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.025 147.7
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.027 86.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.027 144.2
Fe2O3 (mp-24972) <1 1 0> <1 0 -1> 0.027 122.0
AlN (mp-661) <1 1 1> <0 0 1> 0.037 144.2
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.039 86.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.041 327.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.041 327.8
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.056 244.0
Al (mp-134) <1 0 0> <1 0 -1> 0.056 244.0
LiF (mp-1138) <1 1 0> <1 1 -1> 0.057 261.3
Mg (mp-153) <1 1 0> <0 1 1> 0.061 86.0
BaTiO3 (mp-5986) <1 1 0> <1 1 -1> 0.064 261.3
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.067 187.3
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.070 327.8
GaN (mp-804) <1 0 0> <0 0 1> 0.079 216.2
GaN (mp-804) <0 0 1> <0 1 0> 0.082 281.0
ZnO (mp-2133) <1 0 0> <0 1 1> 0.086 86.0
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.088 86.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.088 216.2
C (mp-66) <1 0 0> <0 1 0> 0.096 234.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.099 288.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.101 72.1
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.106 187.3
SiO2 (mp-6930) <1 1 0> <1 0 -1> 0.117 244.0
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.125 257.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.133 327.8
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.134 257.9
Te2W (mp-22693) <0 1 1> <0 1 1> 0.135 171.9
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.141 257.9
WSe2 (mp-1821) <1 0 0> <1 0 -1> 0.141 244.0
BN (mp-984) <0 0 1> <0 1 0> 0.151 327.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.152 216.2
GaN (mp-804) <1 1 0> <0 1 1> 0.153 86.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.158 288.3
LiTaO3 (mp-3666) <1 1 0> <1 0 -1> 0.167 122.0
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.170 257.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.170 216.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.171 216.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.176 216.2
ZnO (mp-2133) <1 1 1> <0 1 1> 0.177 257.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.180 140.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 21 30 0 2 0
21 66 24 0 2 0
30 24 126 0 -2 0
0 0 0 23 0 -1
2 2 -2 0 28 0
0 0 0 -1 0 20
Compliance Tensor Sij (10-12Pa-1)
21.2 -5.2 -4.1 0 -1.1 0
-5.2 17.6 -2.2 0 -1 0
-4.1 -2.2 9.4 0 0.9 0
0 0 0 44 0 2.9
-1.1 -1 0.9 0 36 0
0 0 0 2.9 0 50.7
Shear Modulus GV
26 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Na_pv Co P O
Final Energy/Atom
-6.5188 eV
Corrected Energy
-340.0638 eV
-340.0638 eV = -312.9036 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.4960 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)