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-1.948 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density5.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCd2GeO4 + Cd2Ge7O16 |
Band Gap1.485 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 1> | 55.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 193.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 228.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 152.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 114.4 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 154.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 285.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 275.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 199.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 214.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 152.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 220.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 279.5 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 299.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 165.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 149.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 165.4 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 308.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 190.6 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 299.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 165.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 305.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 235.0 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 220.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 228.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 -1> | 270.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 205.7 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 154.3 |
BN (mp-984) | <1 0 1> | <1 1 1> | 79.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 205.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 220.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 205.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 205.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 159.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 187.4 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 154.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 262.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 165.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 187.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 -1 -1> | 157.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 352.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 187.0 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 256.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 55.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 152.5 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 1> | 205.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 55.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 224.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 330.7 |
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 |
---|---|---|---|
VCrO4 (mp-763634) | 0.5892 | 0.065 | 3 |
Cd2Ge7O16 (mp-29213) | 0.5979 | 0.000 | 3 |
Ca2Ge7O16 (mp-29273) | 0.5980 | 0.000 | 3 |
VFeO4 (mp-850978) | 0.5736 | 0.078 | 3 |
CaGe2O5 (mp-554678) | 0.2773 | 0.014 | 3 |
CaMnFeO5 (mvc-12807) | 0.5516 | 0.245 | 4 |
CaZrGeO5 (mp-644295) | 0.4934 | 0.010 | 4 |
CaTaAlO5 (mp-561473) | 0.3269 | 0.002 | 4 |
NaCr(GeO3)2 (mp-24910) | 0.5190 | 0.000 | 4 |
NaSiSbO5 (mp-14730) | 0.5363 | 0.024 | 4 |
FeO2 (mvc-11999) | 0.7143 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.5892 | 0.351 | 2 |
VO2 (mp-777469) | 0.7043 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5710 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5690 | 0.387 | 2 |
Na3MgAlSi7O18 (mp-686601) | 0.5458 | 0.053 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.5130 | 0.042 | 5 |
Li3AlMo2(AsO7)2 (mp-565625) | 0.5843 | 0.015 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.5926 | 0.017 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5584 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.5863 | 0.031 | 6 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.5973 | 0.008 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.5708 | 0.033 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.5943 | 0.006 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.5448 | 0.034 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Ge_d O |
Final Energy/Atom-5.8690 eV |
Corrected Energy-100.7738 eV
Uncorrected energy = -93.9038 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -100.7738 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)