Final Magnetic Moment0.001 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-2.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3In(PO4)2 |
Band Gap3.384 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 300.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 288.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 338.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 288.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 300.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 300.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 263.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 338.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 266.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 138.3 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 138.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 338.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 288.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 288.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 150.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 338.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 338.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 338.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 300.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 263.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 300.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 300.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 225.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 206.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 338.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 338.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 263.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 338.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 263.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 300.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 300.7 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 288.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 150.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 187.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 187.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 133.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 263.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 150.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 338.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 300.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 263.1 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 300.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 288.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 338.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb2SeO4 (mp-677526) | 0.5380 | 0.014 | 3 |
Na2SO4 (mp-505274) | 0.5153 | 0.006 | 3 |
Ca2SiO4 (mp-758006) | 0.4677 | 0.058 | 3 |
Na2CrO4 (mp-18779) | 0.5376 | 0.000 | 3 |
In2PO5 (mp-31232) | 0.5159 | 0.000 | 3 |
Na3In(PO4)2 (mp-6017) | 0.3254 | 0.000 | 4 |
Li3Ti(PO4)2 (mp-758151) | 0.4523 | 0.070 | 4 |
NiBiPO5 (mp-566944) | 0.4487 | 0.000 | 4 |
Na3Fe(PO4)2 (mp-19028) | 0.3333 | 0.134 | 4 |
CoBiPO5 (mp-25659) | 0.4581 | 0.105 | 4 |
In4Br7 (mp-680760) | 0.7222 | 0.010 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.4918 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.4692 | 0.131 | 5 |
Na2CaMg(PO4)2 (mp-556232) | 0.4654 | 0.000 | 5 |
SrMnV2(AgO4)2 (mp-622099) | 0.4789 | 0.028 | 5 |
SrMnV2(AgO4)2 (mp-561287) | 0.4785 | 0.028 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7451 | 0.008 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.7083 | 0.018 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.7307 | 0.778 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv In_d P O |
Final Energy/Atom-6.2399 eV |
Corrected Energy-371.9097 eV
-371.9097 eV = -349.4364 eV (uncorrected energy) - 22.4733 eV (MP Anion 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)