Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.497 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 eVThe 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaCoPO4 + NaPO3 |
Band Gap3.068 eVIn 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. |
Hermann MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 185.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 243.0 |
C (mp-48) | <1 0 1> | <1 0 1> | 296.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 202.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 286.4 |
C (mp-48) | <1 1 1> | <1 0 1> | 296.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 309.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 81.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 309.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 309.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 168.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 57.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 286.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 283.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 81.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 286.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 283.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 309.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 324.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 309.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 296.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 283.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 162.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 296.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 121.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 296.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 283.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 202.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 283.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 296.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 243.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 57.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 283.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 185.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 253.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 309.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 309.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 324.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 283.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 202.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 121.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 222.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 26 | 26 | 0 | 0 | 0 |
26 | 103 | 54 | 0 | 0 | 0 |
26 | 54 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.6 | -2.9 | -2.9 | 0 | 0 | 0 |
-2.9 | 13.8 | -6.6 | 0 | 0 | 0 |
-2.9 | -6.6 | 13.8 | 0 | 0 | 0 |
0 | 0 | 0 | 29.3 | 0 | 0 |
0 | 0 | 0 | 0 | 110.8 | 0 |
0 | 0 | 0 | 0 | 0 | 110.8 |
Shear Modulus GV22 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy2.16 |
Poisson's Ratio0.34 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.21185 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.27030 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.27030 |
Piezoelectric Modulus ‖eij‖max0.27030 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.34 | 0.00 | 0.00 |
0.00 | 2.70 | 0.00 |
0.00 | 0.00 | 2.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.22 | 0.00 | 0.00 |
0.00 | 22.21 | 0.00 |
0.00 | 0.00 | 22.21 |
Polycrystalline dielectric constant
εpoly∞
2.58
|
Polycrystalline dielectric constant
εpoly
16.88
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi(PO3)4 (mp-673020) | 0.6136 | 0.040 | 3 |
BaWN3 (mp-989622) | 0.5648 | 0.000 | 3 |
U(WO4)2 (mp-704795) | 0.6239 | 0.195 | 3 |
LuP5O14 (mp-773020) | 0.6145 | 0.015 | 3 |
Ce(WO4)2 (mp-779827) | 0.6235 | 0.110 | 3 |
Eu2MgSi2O7 (mp-982662) | 0.2134 | 0.000 | 4 |
Sr2MgSi2O7 (mp-6564) | 0.2115 | 0.000 | 4 |
Ca2ZnSi2O7 (mp-6227) | 0.2558 | 0.015 | 4 |
Ca2CoSi2O7 (mvc-16508) | 0.2485 | 0.018 | 4 |
Na2LiBe2F7 (mp-12240) | 0.1930 | 0.000 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6010 | 0.851 | 5 |
K2HoPWO8 (mp-565678) | 0.6282 | 0.000 | 5 |
K2BiMoPO8 (mp-566924) | 0.6482 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.6439 | 0.001 | 5 |
Ba2ZnGe2S6O (mp-17244) | 0.4435 | 0.000 | 5 |
Li2Ca3Be3Si3(O6F)2 (mp-560036) | 0.7330 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co P O |
Final Energy/Atom-6.5303 eV |
Corrected Energy-339.2422 eV
Uncorrected energy = -313.4542 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -339.2422 eV
|
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)