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-1.878 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd2GeO4 + Cd2Ge7O16 |
Band Gap1.505 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> | <0 1 0> | 332.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 270.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 126.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 332.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 216.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 270.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 54.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 102.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 325.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 216.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 277.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 54.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 270.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 216.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 209.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 270.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 310.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 205.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 277.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 209.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 325.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 209.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 310.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 332.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 166.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 162.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 277.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 236.8 |
Al (mp-134) | <1 0 0> | <1 1 0> | 310.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 205.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 108.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 270.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 332.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 310.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 216.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 270.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 216.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 332.8 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 162.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 277.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 277.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 232.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 102.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 310.1 |
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 |
---|---|---|---|
TiPN3 (mp-989624) | 0.3334 | 0.014 | 3 |
VSiO3 (mp-769952) | 0.2261 | 0.019 | 3 |
MgSiO3 (mp-644879) | 0.2823 | 0.069 | 3 |
MgSiO3 (mp-1020118) | 0.3584 | 0.036 | 3 |
FeGeO3 (mp-25522) | 0.3476 | 0.459 | 3 |
MgVBiO5 (mvc-10960) | 0.3755 | 0.000 | 4 |
MgMn(GeO3)2 (mvc-8582) | 0.3733 | 0.009 | 4 |
MgMnBiO5 (mvc-9137) | 0.3579 | 0.117 | 4 |
MgCrBiO5 (mvc-9144) | 0.3738 | 0.051 | 4 |
MnZnBiO5 (mvc-9146) | 0.3648 | 0.131 | 4 |
FeO2 (mvc-11999) | 0.7320 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.5539 | 0.351 | 2 |
VO2 (mp-777469) | 0.5817 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5478 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5876 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-764856) | 0.5767 | 0.168 | 5 |
Li2MnSO4F3 (mp-770642) | 0.5741 | 0.192 | 5 |
LiVP2(HO4)2 (mp-763714) | 0.5662 | 0.003 | 5 |
LiAlPO4F (mp-41795) | 0.5590 | 0.009 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.5424 | 0.000 | 5 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.7033 | 0.006 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5523 | 0.008 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6395 | 0.031 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6548 | 0.000 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.7018 | 0.007 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Ge_d O |
Final Energy/Atom-5.5302 eV |
Corrected Energy-119.0320 eV
-119.0320 eV = -110.6045 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)