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-1.182 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density1.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3H30N7O12 + Na5P3O10 + H3C3N5 + NaPO3 + HCNO + CS14 + C |
Band Gap3.548 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <1 0 1> | <0 0 1> | 162.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 203.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 118.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 154.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 231.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 203.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 218.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 215.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 118.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 71.7 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 212.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 203.2 |
BN (mp-984) | <0 0 1> | <0 1 1> | 218.2 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 95.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 284.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 284.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 325.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 231.0 |
MoS2 (mp-1434) | <1 1 1> | <1 0 -1> | 231.0 |
Al (mp-134) | <1 0 0> | <0 1 1> | 145.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 284.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.2 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 245.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 215.0 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 141.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 141.4 |
GaAs (mp-2534) | <1 1 1> | <1 -1 -1> | 174.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 284.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 162.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 218.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 177.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 295.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 215.0 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 231.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 284.5 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 282.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 284.5 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 245.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 162.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 203.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 72.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 236.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 284.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 284.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 215.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H5(NO)3 (mp-555516) | 0.5341 | 0.283 | 3 |
H7NO6 (mp-625937) | 0.7386 | 0.027 | 3 |
H13(C5N)2 (mp-605048) | 0.7397 | 0.146 | 3 |
P(HO)3 (mp-625249) | 0.7196 | 0.126 | 3 |
H2NO2 (mp-28349) | 0.6066 | 0.207 | 3 |
H9C8NO2 (mp-998880) | 0.5493 | 0.145 | 4 |
H8C3(NO)3 (mp-542782) | 0.4396 | 0.088 | 4 |
H7C(NO)3 (mp-557248) | 0.5930 | 0.396 | 4 |
LiH3CO3 (mp-556503) | 0.5444 | 0.069 | 4 |
CuH2(CO2)2 (mp-655052) | 0.5443 | 0.337 | 4 |
HC (mp-995197) | 0.7282 | 0.109 | 2 |
H7CSN3O4 (mp-735063) | 0.5028 | 0.032 | 5 |
BH10C2N5O3 (mp-734069) | 0.4767 | 0.011 | 5 |
ZnH3CNO3 (mp-722315) | 0.5983 | 0.014 | 5 |
LiAlSiH2O5 (mp-555706) | 0.5730 | 0.632 | 5 |
PH9C(NO)4 (mp-604964) | 0.6060 | 0.069 | 5 |
ZnH16C4S4(N5O3)2 (mp-706601) | 0.5857 | 0.461 | 6 |
NiH18C4S6(N2O)4 (mp-604395) | 0.6207 | 0.155 | 6 |
PH7CN3O3F (mp-555080) | 0.6192 | 0.013 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.6611 | 0.050 | 6 |
ZnH12C3S4(N3O2)2 (mp-774708) | 0.6389 | 0.043 | 6 |
KPH5C2SN3O4 (mp-722316) | 0.2722 | 0.058 | 7 |
KPH5C2S2(NO)3 (mp-541083) | 0.5488 | 0.077 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H C S N O |
Final Energy/Atom-6.2230 eV |
Corrected Energy-218.5274 eV
-218.5274 eV = -211.5822 eV (uncorrected energy) - 6.9452 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)