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-2.016 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density1.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaAlO2 + H2O + NaCl |
Band Gap4.524 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 77.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 54.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 57.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 208.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 271.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 54.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 238.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 232.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 159.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 193.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 328.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 193.7 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 328.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 164.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 193.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 116.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 348.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 155.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 155.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 328.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 193.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 277.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 277.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 274.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 193.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 69.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 271.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 271.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 38.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 230.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 155.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 219.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 274.0 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 271.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 277.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 230.7 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 219.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 155.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 193.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 54.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 164.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 219.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 193.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 230.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 348.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 271.2 |
BN (mp-984) | <1 0 1> | <1 1 0> | 164.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2BH4ClO4 (mp-690684) | 0.5266 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al H Cl O |
Final Energy/Atom-5.1468 eV |
Corrected Energy-130.2473 eV
Uncorrected energy = -123.5233 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -130.2473 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)