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-1.556 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.491 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) | <1 0 1> | <0 0 1> | 123.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 277.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 309.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 247.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 278.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 309.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 278.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 207.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 92.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 278.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 309.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 309.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 247.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 277.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 277.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 278.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 140.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 185.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 244.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 278.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 185.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 69.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 309.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 278.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 185.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.9 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 278.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 207.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 309.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 278.7 |
BN (mp-984) | <1 1 1> | <0 1 1> | 278.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 277.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 278.7 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 278.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 309.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 92.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 278.7 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 278.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 247.7 |
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 |
---|---|---|---|
Hg3SeO6 (mp-754598) | 0.7323 | 0.000 | 3 |
Cd3Se3O10 (mp-542117) | 0.6913 | 0.000 | 3 |
ReHg2O5 (mp-667291) | 0.6983 | 0.000 | 3 |
Hg3SO6 (mp-30890) | 0.7376 | 0.000 | 3 |
Na2S2O3 (mp-559658) | 0.6766 | 0.042 | 3 |
BiP(PbO2)4 (mp-581609) | 0.6793 | 0.001 | 4 |
YbCu2(MoO4)3 (mp-565220) | 0.7296 | 0.046 | 4 |
NaV2Bi3O10 (mp-566700) | 0.7431 | 0.007 | 4 |
In2Te2MoO10 (mp-566802) | 0.7121 | 0.019 | 4 |
MgAg2P2O9 (mvc-9823) | 0.7263 | 0.113 | 4 |
Na2HoPCO7 (mp-768129) | 0.7257 | 0.026 | 5 |
Na5Mn2P2(CO7)2 (mp-770045) | 0.6949 | 0.013 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.7222 | 0.479 | 5 |
Na3GePCO7 (mp-756494) | 0.6732 | 0.049 | 5 |
Na2BSbSO7 (mp-771026) | 0.6624 | 0.088 | 5 |
Na3Li3Fe2P2(CO7)2 (mp-771447) | 0.7184 | 0.025 | 6 |
Na3Li3Fe2P2(CO7)2 (mp-771438) | 0.7404 | 0.019 | 6 |
Na3Li3Mn2P2(CO7)2 (mp-771416) | 0.7255 | 0.242 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.7366 | 0.005 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cd H Se O |
Final Energy/Atom-4.9150 eV |
Corrected Energy-274.8170 eV
Uncorrected energy = -255.5810 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -274.8170 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)