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-2.922 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaGeO3 + Ca2GeO4 |
Band Gap3.643 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 286.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 338.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 235.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 286.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 311.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 208.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 294.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 242.0 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 262.8 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 243.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 242.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 338.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 282.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 98.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 266.2 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 114.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 235.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 338.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 286.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 338.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 235.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 338.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 145.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 233.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 95.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 233.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 290.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 196.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 311.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 338.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 242.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 242.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 338.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 311.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 235.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 338.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 242.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 338.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 -1> | 282.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 338.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 145.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 -1> | 228.6 |
TeO2 (mp-2125) | <0 1 0> | <0 1 -1> | 282.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 145.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 -1> | 282.9 |
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 |
---|---|---|---|
Ca5(Ga3O7)2 (mp-3080) | 0.5558 | 0.001 | 3 |
V2Bi4O11 (mp-743557) | 0.6029 | 0.099 | 3 |
Sr3Ga4O9 (mp-30158) | 0.6005 | 0.000 | 3 |
Sr5(Ga3O7)2 (mp-1020709) | 0.6049 | 0.012 | 3 |
Ca5Al6O14 (mp-17694) | 0.5877 | 0.003 | 3 |
Li3Si2Bi3O10 (mp-757200) | 0.4875 | 0.053 | 4 |
Li3Fe(PO4)2 (mp-761555) | 0.4889 | 0.452 | 4 |
CaAgAsO5 (mvc-5380) | 0.5106 | 0.079 | 4 |
Ca2MgSi2O7 (mp-559083) | 0.4718 | 0.025 | 4 |
CaV2(PO4)2 (mvc-9882) | 0.5345 | 0.093 | 4 |
SrTiZn(PO4)2 (mvc-2665) | 0.5483 | 0.184 | 5 |
SrMgMn(PO4)2 (mvc-2987) | 0.5775 | 0.018 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.5826 | 0.014 | 5 |
SrMnZn(PO4)2 (mvc-2995) | 0.5800 | 0.027 | 5 |
SrMgFe(PO4)2 (mvc-3019) | 0.5574 | 0.015 | 5 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6694 | 0.005 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ge_d O |
Final Energy/Atom-6.6355 eV |
Corrected Energy-267.5995 eV
-267.5995 eV = -252.1491 eV (uncorrected energy) - 15.4504 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)