Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density3.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ni5(P3O11)2 + NaPO3 + NaZr2(PO4)3 + Ni(PO3)2 |
Band Gap3.631 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 345.1 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 244.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 215.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 146.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 195.5 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 331.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 239.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 331.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 230.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 322.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 180.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 293.2 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 206.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 302.0 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 331.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 244.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 195.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 240.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 293.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 206.5 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 298.9 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 298.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 302.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 298.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 183.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 167.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 296.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 239.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 331.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 230.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 224.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 224.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 169.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 302.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 322.6 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 250.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 293.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 254.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 293.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 322.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 296.4 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 275.3 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 298.7 |
TePb (mp-19717) | <1 1 0> | <0 1 -1> | 298.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 298.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 322.6 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 331.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 180.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 296.4 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 293.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.14778 | 0.53130 | -0.02982 | 0.05511 | 0.05977 | 0.08294 |
0.01642 | 0.15560 | -0.16095 | -0.05025 | -0.06456 | -0.07512 |
-0.04653 | 0.27011 | 0.05944 | -0.21102 | 0.13568 | -0.05975 |
Piezoelectric Modulus ‖eij‖max0.64456 C/m2 |
Crystallographic Direction vmax |
---|
-4.00000 |
2.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.98 | 0.01 | 0.09 |
0.01 | 3.00 | 0.01 |
0.09 | 0.01 | 2.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.44 | -0.83 | 2.70 |
-0.83 | 8.42 | -0.91 |
2.70 | -0.91 | 9.18 |
Polycrystalline dielectric constant
εpoly∞
2.96
|
Polycrystalline dielectric constant
εpoly
10.01
|
Refractive Index n1.72 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(PO3)2 (mp-866339) | 0.4285 | 0.002 | 3 |
Mn6P7O24 (mp-704266) | 0.4454 | 0.003 | 3 |
V6P7O24 (mp-32423) | 0.3958 | 0.031 | 3 |
Ni6P7O24 (mp-705425) | 0.4444 | 0.023 | 3 |
Cr6P7O24 (mp-705405) | 0.4328 | 0.021 | 3 |
ZnP2WO7 (mvc-5625) | 0.2844 | 0.230 | 4 |
LiTiP2O7 (mp-753627) | 0.2812 | 0.084 | 4 |
LiP2WO7 (mp-763367) | 0.3362 | 0.050 | 4 |
Li2V3(P2O7)2 (mp-763475) | 0.3291 | 0.046 | 4 |
LiMo2P3O11 (mp-32071) | 0.3390 | 0.025 | 4 |
Cr19O48 (mp-850874) | 0.7306 | 0.097 | 2 |
Cr5O12 (mp-19575) | 0.6906 | 0.025 | 2 |
Li2MnV(PO4)3 (mp-770179) | 0.4404 | 0.035 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4473 | 0.036 | 5 |
LiMnV(PO4)3 (mp-770057) | 0.4320 | 0.041 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.0810 | 0.028 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.1866 | 0.028 | 5 |
LiMnVP2(HO5)2 (mp-765378) | 0.4920 | 0.041 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.5645 | 0.040 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5395 | 0.255 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5284 | 0.020 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.4705 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5397 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Na_pv Zr_sv Ni_pv P O |
Final Energy/Atom-7.0787 eV |
Corrected Energy-167.7274 eV
-167.7274 eV = -155.7313 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 2.1640 eV (MP Advanced Correction)
|
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)