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-0.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.307 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH4NO3 + PNO + H4NCl + PCl3 + C + P |
Band Gap2.963 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 -1> | 106.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 218.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 218.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 106.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 194.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 290.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 290.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 218.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 290.8 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 194.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 290.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 145.4 |
C (mp-48) | <0 0 1> | <1 -1 0> | 142.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 103.8 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 144.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 218.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 218.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 290.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 290.8 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 207.6 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 196.5 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 159.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 -1> | 213.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 290.8 |
C (mp-48) | <1 0 1> | <1 0 1> | 159.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 145.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 218.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 218.1 |
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 |
---|---|---|---|
B4PF9 (mp-27426) | 0.5516 | 0.226 | 3 |
Si3H9N (mp-24026) | 0.6166 | 0.026 | 3 |
H4N2O3 (mp-707104) | 0.7083 | 0.170 | 3 |
H4N2O3 (mp-632734) | 0.6991 | 0.166 | 3 |
H4N2O3 (mp-696659) | 0.7068 | 0.180 | 3 |
LiHCO2 (mp-738714) | 0.4918 | 0.095 | 4 |
HgC2O2F3 (mp-558982) | 0.4890 | 0.127 | 4 |
SiH17C11N (mp-571097) | 0.3442 | 0.101 | 4 |
H8C3SN2 (mp-600371) | 0.4635 | 0.095 | 4 |
H8C3SeN2 (mp-600366) | 0.4850 | 0.115 | 4 |
C2F (mp-683965) | 0.5590 | 0.243 | 2 |
HC (mp-995197) | 0.6415 | 0.109 | 2 |
C7F3 (mp-645316) | 0.6329 | 0.259 | 2 |
CF2 (mp-559432) | 0.5337 | 0.245 | 2 |
C37F21 (mp-555948) | 0.5309 | 0.233 | 2 |
PH18C6N3O (mp-777777) | 0.6224 | 0.124 | 5 |
B3H60C16(NO)12 (mp-677715) | 0.5744 | 0.123 | 5 |
C3ICl(OF3)2 (mp-554739) | 0.4286 | 0.197 | 5 |
H6CSBrN3 (mp-703380) | 0.4303 | 0.141 | 5 |
CuSi2H18C9O2 (mp-698318) | 0.5692 | 0.219 | 5 |
Li2H12C3SN6O7 (mp-722272) | 0.5703 | 0.000 | 6 |
Si3PH27C9BrN2 (mp-567146) | 0.5578 | 0.115 | 6 |
AgH8C5S2O2F3 (mp-559423) | 0.6233 | 0.239 | 6 |
PH16C6S2NO4 (mp-559674) | 0.4494 | 0.257 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.3292 | 0.401 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.7032 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.5913 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.3000 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.4172 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.5633 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H C N Cl O |
Final Energy/Atom-5.7167 eV |
Corrected Energy-391.5478 eV
-391.5478 eV = -388.7387 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)