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-1.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2CrO4 + H2O |
Band Gap3.245 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 101.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 222.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 70.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 169.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 280.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 222.0 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 203.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 280.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 280.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 137.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 296.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 296.0 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 280.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 296.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 296.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 210.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 70.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 137.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 137.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 137.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 296.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 70.0 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 74.0 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 169.8 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 296.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 280.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 222.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 210.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 74.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 280.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 280.0 |
C (mp-48) | <1 0 1> | <0 1 0> | 296.0 |
C (mp-48) | <1 1 0> | <0 1 0> | 296.0 |
WSe2 (mp-1821) | <1 1 0> | <1 0 1> | 169.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 1> | 203.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 280.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 210.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 210.0 |
Si (mp-149) | <1 1 0> | <1 0 1> | 169.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 70.0 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 185.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 210.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 296.0 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 140.0 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 101.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 -1> | 156.1 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 210.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 210.0 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 210.0 |
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 |
---|---|---|---|
Na2PH15O11 (mp-708993) | 0.5644 | 0.019 | 4 |
Na2Si(H3O2)6 (mp-722977) | 0.5830 | 0.013 | 4 |
Mg7As6(HO6)4 (mp-543056) | 0.6407 | 0.149 | 4 |
Na2Si(H4O3)3 (mp-24369) | 0.5401 | 0.011 | 4 |
Na2AsH15O11 (mp-24367) | 0.4619 | 0.012 | 4 |
CoPH6NO5 (mp-743840) | 0.6432 | 0.008 | 5 |
Li2FeH4(SO5)2 (mp-770588) | 0.6465 | 0.129 | 5 |
Li2V2P2(H4O5)3 (mp-850983) | 0.6077 | 0.065 | 5 |
NiPH6NO5 (mp-735535) | 0.6335 | 0.001 | 5 |
Na2NiH12(SO7)2 (mp-542864) | 0.6361 | 0.016 | 5 |
NaMgH4SO6F (mp-766031) | 0.6954 | 0.007 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv H O |
Final Energy/Atom-5.2991 eV |
Corrected Energy-432.7148 eV
Uncorrected energy = -402.7348 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -432.7148 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)