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 / Atom0.849 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.356 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3N + H4NCl + N2 |
Band Gap0.000 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 MauguinFdd2 [43] |
HallF 2 2d |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 151.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 160.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 116.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 116.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 288.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 194.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 251.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 160.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 224.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 116.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 288.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 192.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 224.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 116.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 256.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 288.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 271.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 116.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 352.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 155.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 160.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 224.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 302.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 349.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 302.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 352.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 194.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 310.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 194.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 352.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 271.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 201.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 349.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 256.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 155.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 352.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 224.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 288.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 256.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 155.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 251.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 77.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 352.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 160.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 288.8 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 251.8 |
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 |
---|---|---|---|
AgH3O2 (mp-769355) | 0.6329 | 0.095 | 3 |
Te2O3F2 (mp-29185) | 0.4830 | 0.000 | 3 |
HI3O8 (mp-542694) | 0.6544 | 0.008 | 3 |
HIO3 (mp-23963) | 0.6820 | 0.016 | 3 |
NaH9O5 (mp-625501) | 0.6831 | 0.028 | 3 |
CsNa2(H5O3)3 (mp-733457) | 0.7428 | 0.001 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.6877 | 0.018 | 4 |
Cu2Te2Br2O5 (mp-542807) | 0.7219 | 0.016 | 4 |
Na2Mo(H2O3)2 (mp-603592) | 0.5980 | 0.149 | 4 |
CaH8(BrO6)2 (mp-745067) | 0.7451 | 0.096 | 4 |
IO2 (mp-23170) | 0.5794 | 0.010 | 2 |
I2O5 (mp-23261) | 0.7492 | 0.000 | 2 |
NaH4CNO2 (mp-632685) | 0.7492 | 0.203 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H N Cl |
Final Energy/Atom-3.5529 eV |
Corrected Energy-119.0357 eV
Uncorrected energy = -113.6917 eV
Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -119.0357 eV
|
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)