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-1.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density1.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3NO4 + H2O |
Band Gap3.390 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 311.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 138.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 207.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 276.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 241.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 276.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 152.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 276.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 311.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 255.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 255.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 311.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 276.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 276.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 345.5 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 255.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 276.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 276.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 318.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 345.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 319.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 311.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 255.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 318.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 172.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 311.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 311.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 266.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 266.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 241.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 266.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 191.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 311.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 207.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 318.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 255.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 276.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 311.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 318.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 311.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 311.0 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 319.8 |
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 |
---|---|---|---|
H5NO5 (mp-29943) | 0.3135 | 0.006 | 3 |
H7NO6 (mp-626529) | 0.1241 | 0.032 | 3 |
H7NO6 (mp-625937) | 0.2384 | 0.027 | 3 |
H7NO6 (mp-625850) | 0.2501 | 0.023 | 3 |
H5NO5 (mp-849229) | 0.2579 | 0.009 | 3 |
H5C3N5O (mp-774616) | 0.7493 | 0.061 | 4 |
KB3(H3O4)2 (mp-707961) | 0.6536 | 0.467 | 4 |
H5C2NO3 (mp-738670) | 0.5843 | 0.131 | 4 |
H18Se3(NO3)4 (mp-708038) | 0.6966 | 0.461 | 4 |
H4CN5Cl (mp-696231) | 0.7006 | 0.108 | 4 |
Rb2PH3SO8 (mp-695237) | 0.7453 | 0.578 | 5 |
TeH14C3S3(N3F2)2 (mp-849783) | 0.6114 | 0.097 | 6 |
ZnH8C2I2(N2O)2 (mp-697957) | 0.7027 | 0.064 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H N O |
Final Energy/Atom-5.2336 eV |
Corrected Energy-309.5678 eV
Uncorrected energy = -293.0798 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -309.5678 eV
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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)