Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.862 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.091 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O3 + Ca2Ge7O16 + GeO2 |
Band Gap0.000 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 [5] |
HallC 2y |
Point Group2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 269.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 114.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 345.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 317.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 289.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.6 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 208.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 246.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 114.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 246.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 264.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 211.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 197.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 147.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 264.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 197.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 345.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 317.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 211.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 246.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 269.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 289.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 197.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 317.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 345.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 264.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 345.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 269.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.7 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 269.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 269.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 246.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 211.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 211.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 345.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 197.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 105.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 317.1 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 289.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 317.1 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 289.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 264.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 345.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 246.5 |
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 |
---|---|---|---|
Cd2Ge7O16 (mp-29213) | 0.7269 | 0.000 | 3 |
Ca2Ge7O16 (mp-29273) | 0.7262 | 0.000 | 3 |
CdGe2O5 (mp-7762) | 0.6771 | 0.013 | 3 |
CaMn2(SiO3)4 (mvc-12762) | 0.4814 | 0.064 | 4 |
CaSi4(NiO6)2 (mvc-12761) | 0.4278 | 0.118 | 4 |
CaFe2(SiO3)4 (mvc-11952) | 0.4699 | 0.091 | 4 |
CaCo2(SiO3)4 (mvc-11818) | 0.3801 | 0.116 | 4 |
CaAl2SiO6 (mp-1019568) | 0.4824 | 0.033 | 4 |
Na3MgAlSi7O18 (mp-686601) | 0.6398 | 0.053 | 5 |
CaScAlSiO6 (mp-39167) | 0.6516 | 0.000 | 5 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.5634 | 0.017 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.6071 | 0.017 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5564 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6502 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6785 | 0.158 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.5971 | 0.033 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.6600 | 0.038 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.6566 | 0.034 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv Ge_d O |
Final Energy/Atom-6.0539 eV |
Corrected Energy-123.4512 eV
-123.4512 eV = -115.0237 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)