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-1.377 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdP2 + CdP2(H4O5)2 + H2O |
Band Gap4.407 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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 0 1> | 102.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 102.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 295.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 88.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 88.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 332.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 184.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 332.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 147.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 110.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 258.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 110.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 110.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 110.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 264.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 147.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 332.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 332.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 264.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 332.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 258.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 258.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 219.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 176.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 332.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 332.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 88.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 258.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 110.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 110.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 110.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 332.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 221.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 36.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 184.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 147.6 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 219.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 184.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 221.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 204.2 |
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 |
---|---|---|---|
CdSO4 (mp-8459) | 0.5623 | 0.000 | 3 |
Bi2(SO4)3 (mp-768467) | 0.5295 | 0.054 | 3 |
Re2PbO8 (mp-29305) | 0.4956 | 0.000 | 3 |
FeSO4 (mp-19254) | 0.5603 | 0.000 | 3 |
VSO4 (mp-769995) | 0.5522 | 0.000 | 3 |
Mn2H2SO6 (mp-633442) | 0.4541 | 0.000 | 4 |
Cd2H2SO6 (mp-634113) | 0.4937 | 0.003 | 4 |
CaP2(HO)4 (mp-24130) | 0.1890 | 0.014 | 4 |
LiSn2(SO4)3 (mp-768785) | 0.5001 | 0.089 | 4 |
ZnP2(HO3)2 (mp-703593) | 0.5327 | 0.555 | 4 |
Re2O7 (mp-1016092) | 0.5911 | 0.000 | 2 |
InPH5NO5 (mp-764968) | 0.5458 | 0.000 | 5 |
Na2LaPS2O7 (mp-640915) | 0.6163 | 0.141 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.6178 | 0.052 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.5841 | 0.014 | 5 |
RbInPHO5 (mp-733729) | 0.5686 | 0.000 | 5 |
H3PbCI3NF3 (mp-977011) | 0.7090 | 0.168 | 6 |
H12OsC4N(OF)3 (mp-738695) | 0.6081 | 0.330 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.7300 | 0.005 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd P H O |
Final Energy/Atom-5.1660 eV |
Corrected Energy-119.1481 eV
Uncorrected energy = -113.6521 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -119.1481 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)