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 OrderingNon-magnetic |
Formation Energy / Atom-0.732 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.264 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + H5CNO3 + N2 + H2O |
Band Gap3.305 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 191.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 298.4 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 127.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 318.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 254.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 236.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 191.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 298.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 127.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 129.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 191.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 318.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 175.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 318.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 298.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 298.4 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 99.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 298.4 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 198.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 318.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 254.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 254.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 198.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 254.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 318.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 259.2 |
Au (mp-81) | <1 1 1> | <0 1 0> | 298.4 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 198.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 198.9 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 144.4 |
WS2 (mp-224) | <1 1 0> | <0 1 1> | 236.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 254.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 318.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 318.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 99.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 318.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 318.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 118.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 318.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 254.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 144.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 318.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 298.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 144.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 144.4 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 298.4 |
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 |
---|---|---|---|
CuH2(CO2)2 (mp-601287) | 0.5841 | 0.360 | 4 |
H4C(N2O)2 (mp-707535) | 0.5272 | 0.274 | 4 |
H5C8NO2 (mp-707289) | 0.5752 | 0.185 | 4 |
H6C(N3O2)2 (mp-707543) | 0.4394 | 0.323 | 4 |
H8C2(N2O)3 (mp-734124) | 0.5342 | 0.175 | 4 |
P(HO)3 (mp-625207) | 0.5990 | 0.135 | 3 |
P(HO)3 (mp-625254) | 0.6616 | 0.149 | 3 |
P(HO)3 (mp-625249) | 0.5614 | 0.127 | 3 |
H7NO6 (mp-625850) | 0.6978 | 0.030 | 3 |
H7NO6 (mp-626529) | 0.6216 | 0.037 | 3 |
CuH10C2(NO)8 (mp-561081) | 0.6597 | 0.267 | 5 |
AgH3CN3O4 (mp-707364) | 0.4438 | 0.361 | 5 |
H4CS(NO)2 (mp-706973) | 0.5701 | 0.126 | 5 |
H4CSN2Cl (mp-720300) | 0.6206 | 0.051 | 5 |
H4CS(NO)3 (mp-721301) | 0.5737 | 0.321 | 5 |
CuH4C2S2N2Cl (mp-721604) | 0.6253 | 0.113 | 6 |
ZnH8C2I2(N2O)2 (mp-697957) | 0.7214 | 0.066 | 6 |
ZnH16C4S4(N5O3)2 (mp-706601) | 0.6449 | 0.454 | 6 |
H8C2SeS2(N2Cl)2 (mp-707208) | 0.6383 | 0.051 | 6 |
NpH16C4N8ClO6 (mp-698125) | 0.7479 | 0.013 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: H C N O |
Final Energy/Atom-6.0931 eV |
Corrected Energy-601.7910 eV
-601.7910 eV = -584.9361 eV (uncorrected energy) - 16.8550 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)