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-1.346 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaI + H2O |
Band Gap3.690 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 306.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 306.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 196.7 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 217.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 157.4 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 217.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 250.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 354.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 234.9 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 145.0 |
GaAs (mp-2534) | <1 1 1> | <1 -1 -1> | 290.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 277.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 118.0 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 306.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 188.1 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 131.1 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 87.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 150.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 185.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 174.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 118.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 -1> | 290.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 354.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 217.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 145.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 221.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 206.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 262.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 157.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 234.9 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 145.0 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 -1> | 290.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 174.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 117.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 212.1 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 206.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 323.9 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 145.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 250.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 218.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 49.1 |
Te2W (mp-22693) | <0 0 1> | <1 -1 -1> | 217.5 |
Te2W (mp-22693) | <0 1 0> | <1 -1 -1> | 217.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 -1> | 174.9 |
Te2W (mp-22693) | <1 1 0> | <1 -1 -1> | 217.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 262.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 275.4 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 1> | 206.0 |
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 |
---|---|---|---|
AgH8O5 (mp-769295) | 0.7125 | 0.079 | 3 |
TeCF2 (mp-28836) | 0.6522 | 0.628 | 3 |
H4N2O3 (mp-625619) | 0.6914 | 0.953 | 3 |
H6N2O (mp-625374) | 0.6458 | 0.111 | 3 |
ReCl3O2 (mp-607436) | 0.6236 | 0.000 | 3 |
KCa(H2N)3 (mp-720856) | 0.5025 | 0.000 | 4 |
NaH4BrO2 (mp-23674) | 0.4091 | 0.021 | 4 |
RbLi(H2N)2 (mp-510073) | 0.6836 | 0.000 | 4 |
NaH4ClO2 (mp-504600) | 0.5166 | 0.027 | 4 |
KH2I3O (mp-696649) | 0.6510 | 0.005 | 4 |
H2S (mp-721582) | 0.7227 | 0.012 | 2 |
SCl2 (mp-28128) | 0.7274 | 0.053 | 2 |
K2Cu5H8(Cl4O3)2 (mp-707879) | 0.6520 | 0.044 | 5 |
LiCuH4Cl3O2 (mp-722280) | 0.7172 | 0.012 | 5 |
NaH4CNO2 (mp-706281) | 0.6364 | 0.160 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv H I O |
Final Energy/Atom-4.3820 eV |
Corrected Energy-73.6179 eV
Uncorrected energy = -70.1119 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.379 eV/atom x 2.0 atoms) = -0.7580 eV
Corrected energy = -73.6179 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)