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 OrderingNM |
Formation Energy / Atom-2.799 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaHf2(PO4)3 + Na2CO3 + CO2 + HfO2 |
Band Gap4.577 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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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] |
---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 110.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 146.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 258.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 73.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 309.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 332.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 310.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 254.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 127.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 295.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 110.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 310.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 258.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 185.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 317.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 310.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 110.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 221.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 184.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 310.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 332.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 317.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 184.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 146.9 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 220.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 62.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 73.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 258.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 332.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 147.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 110.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 185.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 258.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 110.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 220.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 185.9 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.14001 | 0.00000 | -0.05926 |
0.16356 | -0.05379 | -0.21092 | 0.00000 | -0.30829 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.32004 | 0.00000 | 0.05433 |
Piezoelectric Modulus ‖eij‖max0.41131 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.57 | 0.00 | 0.04 |
0.00 | 2.43 | 0.00 |
0.04 | 0.00 | 2.42 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.73 | 0.00 | 0.05 |
0.00 | 7.09 | 0.00 |
0.05 | 0.00 | 6.27 |
Polycrystalline dielectric constant
εpoly∞
2.47
|
Polycrystalline dielectric constant
εpoly
6.70
|
Refractive Index n1.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2CoO6 (mp-622217) | 0.7475 | 0.021 | 3 |
Bi2B2O7 (mp-756526) | 0.6318 | 0.080 | 3 |
V2NiO6 (mp-32382) | 0.7384 | 0.019 | 3 |
Li2Mg11(WO4)12 (mp-853222) | 0.7003 | 0.120 | 4 |
Li2Mo(PO4)2 (mp-540296) | 0.6894 | 0.063 | 4 |
Mg5V2(MoO8)2 (mp-646182) | 0.6565 | 0.023 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6141 | 0.124 | 4 |
ZnGe2WO6 (mvc-8407) | 0.7123 | 0.148 | 4 |
NaSnPCO7 (mp-768127) | 0.2302 | 0.037 | 5 |
NaTiPCO7 (mp-767556) | 0.2422 | 0.024 | 5 |
NaFeCSO7 (mp-770059) | 0.1637 | 0.191 | 5 |
NaVCSO7 (mp-772693) | 0.2121 | 0.082 | 5 |
NaZrPCO7 (mp-768152) | 0.2263 | 0.040 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Hf_pv P C O |
Final Energy/Atom-7.8559 eV |
Corrected Energy-182.4482 eV
Uncorrected energy = -172.8302 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -182.4482 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)