Final Magnetic Moment0.017 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.919 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.470 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. |
Density1.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O |
Band Gap0.056 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) | <1 0 0> | <1 0 0> | 278.4 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 198.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 194.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 332.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 246.5 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 262.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 324.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 199.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 312.8 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 87.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 324.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 324.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 216.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 266.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 324.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 269.3 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 262.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 262.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 156.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 260.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 260.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 260.7 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 99.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 266.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 278.4 |
BN (mp-984) | <0 0 1> | <0 1 1> | 202.0 |
BN (mp-984) | <1 0 0> | <1 1 1> | 132.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 260.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 216.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 199.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 260.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 208.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 324.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 334.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 164.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 208.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 270.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 133.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 216.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 216.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 194.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 104.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 260.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 260.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 52.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 260.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 324.2 |
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 |
---|---|---|---|
Ba(H9O5)2 (mp-707786) | 0.6376 | 0.611 | 3 |
H30S2O21 (mp-708089) | 0.6483 | 0.294 | 3 |
H5NO (mp-625927) | 0.5741 | 0.029 | 3 |
NaH9O5 (mp-625455) | 0.6171 | 0.050 | 3 |
KH9O5 (mp-28196) | 0.6485 | 0.005 | 3 |
CaH8(ClO2)2 (mp-721047) | 0.6866 | 0.018 | 4 |
CuH10SO9 (mp-605120) | 0.6525 | 0.797 | 4 |
Zn2H10N12O5 (mp-743935) | 0.5700 | 0.412 | 4 |
AlH18(BrO6)3 (mp-695979) | 0.6504 | 0.304 | 4 |
ScH16I3O8 (mp-736217) | 0.6545 | 0.334 | 4 |
CoH22S2N5O9 (mp-735625) | 0.6483 | 0.539 | 5 |
LaH12S2NO12 (mp-707989) | 0.6137 | 0.429 | 5 |
Sb2H10C3NCl9 (mp-677704) | 0.6455 | 0.915 | 5 |
KH28S4N7O16 (mp-720529) | 0.5599 | 0.748 | 5 |
NaCo2H3(SeO5)2 (mp-690566) | 0.6370 | 0.562 | 5 |
NaH6RuN(ClO)4 (mp-699477) | 0.7410 | 0.764 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.4940 eV |
Corrected Energy-198.5781 eV
-198.5781 eV = -188.7461 eV (uncorrected energy) - 9.8321 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)