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-1.463 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. |
Density6.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.543 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%)
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) | <0 0 1> | <1 1 1> | 225.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 284.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 225.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 170.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 239.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 240.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 160.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 170.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 258.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 258.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 338.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 240.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 240.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 211.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 56.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 239.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.8 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 252.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 239.9 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 84.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 239.9 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 293.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 284.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 272.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 225.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 169.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 272.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 287.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 258.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 234.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 272.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 191.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 234.4 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 293.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 258.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 338.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 240.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 258.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 320.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 320.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 287.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 267.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 284.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 320.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 335.8 |
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 |
---|---|---|---|
Cu2(SO4)3 (mp-851127) | 0.6876 | 0.061 | 3 |
Mn2PO5 (mp-770538) | 0.6644 | 0.011 | 3 |
Tl2Cr3O12 (mp-560926) | 0.6998 | 0.000 | 3 |
V2(SO4)3 (mp-25724) | 0.6842 | 0.030 | 3 |
ReHg2O5 (mp-667291) | 0.5411 | 0.000 | 3 |
Fe3P2H3O11 (mp-744206) | 0.5392 | 0.449 | 4 |
Mn3As(HO2)4 (mp-861683) | 0.6176 | 0.921 | 4 |
Al2Si2H4O9 (mp-721216) | 0.5759 | 0.013 | 4 |
Al2Si2H4O9 (mp-541152) | 0.5852 | 0.013 | 4 |
CdHg2SeO6 (mp-556369) | 0.3536 | 0.000 | 4 |
LiV3P2(HO3)4 (mp-763813) | 0.6170 | 0.017 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.6110 | 0.479 | 5 |
TiZnNiP2O9 (mvc-8166) | 0.5947 | 0.095 | 5 |
CrH10S2(NO2)4 (mp-763306) | 0.6006 | 0.090 | 5 |
NaGa3P2(HO3)4 (mp-759759) | 0.5615 | 0.008 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.5907 | 0.143 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.5881 | 0.039 | 6 |
LiVCrP2(HO5)2 (mp-765311) | 0.6056 | 0.013 | 6 |
LiVCrP2(HO5)2 (mp-765067) | 0.6053 | 0.213 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.5913 | 0.039 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Hg S O |
Final Energy/Atom-4.5090 eV |
Corrected Energy-99.4307 eV
Uncorrected energy = -90.1807 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -99.4307 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)