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-2.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaGeO3 + Ca2Ge7O16 |
Band Gap2.497 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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) | <1 0 0> | <0 1 1> | 220.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 75.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 262.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 165.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 -1> | 272.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 272.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 165.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 -1> | 272.7 |
PbS (mp-21276) | <1 1 1> | <0 1 -1> | 311.6 |
InP (mp-20351) | <1 1 1> | <0 1 -1> | 311.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 299.9 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 -1> | 272.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 -1> | 350.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 -1 -1> | 209.6 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 299.9 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 55.1 |
MoSe2 (mp-1634) | <1 1 1> | <1 -1 -1> | 262.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 299.9 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 310.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 -1> | 272.7 |
WSe2 (mp-1821) | <1 1 1> | <1 -1 -1> | 262.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 262.4 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 1> | 275.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 147.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 1> | 157.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 163.9 |
Ga2O3 (mp-886) | <1 1 1> | <1 -1 0> | 84.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 226.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 -1> | 280.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 150.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 -1> | 120.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 325.1 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 255.3 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 212.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 327.9 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 212.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 263.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 150.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 118.2 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 263.9 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 226.2 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 263.9 |
Al (mp-134) | <1 0 0> | <1 0 1> | 163.9 |
C (mp-48) | <1 0 0> | <1 -1 1> | 153.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 218.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 147.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 320.3 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 160.1 |
Cu (mp-30) | <1 1 0> | <1 -1 1> | 204.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
246 | 64 | 77 | 16 | -2 | -14 |
64 | 243 | 80 | 8 | 19 | -6 |
77 | 80 | 209 | 21 | 46 | 5 |
16 | 8 | 21 | 78 | -8 | 10 |
-2 | 19 | 46 | -8 | 43 | -15 |
-14 | -6 | 5 | 10 | -15 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -0.8 | -2.7 | -0.2 | 4.6 | 3.2 |
-0.8 | 4.9 | -1.4 | -0.1 | -0.5 | 0.4 |
-2.7 | -1.4 | 9.2 | -2.3 | -11.5 | -5.1 |
-0.2 | -0.1 | -2.3 | 14.1 | 4.6 | -1.2 |
4.6 | -0.5 | -11.5 | 4.6 | 41.9 | 14.5 |
3.2 | 0.4 | -5.1 | -1.2 | 14.5 | 26.7 |
Shear Modulus GV66 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy2.78 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Cr2O5 (mp-1099683) | 0.5715 | 0.187 | 3 |
Ca2Fe2O5 (mp-1076319) | 0.5776 | 0.510 | 3 |
CdGe2O5 (mp-7762) | 0.2773 | 0.013 | 3 |
CaGe2O5 (mp-3707) | 0.5584 | 0.006 | 3 |
Eu2Sc2O5 (mp-1096978) | 0.5557 | 0.034 | 3 |
CaTiGeO5 (mp-17784) | 0.5387 | 0.000 | 4 |
CaZrGeO5 (mp-644295) | 0.5197 | 0.010 | 4 |
CaTaAlO5 (mp-561473) | 0.4013 | 0.002 | 4 |
NaCr(GeO3)2 (mp-24910) | 0.5374 | 0.000 | 4 |
PrMnGeO5 (mp-619064) | 0.5535 | 0.128 | 4 |
CrO2 (mvc-11581) | 0.6997 | 0.351 | 2 |
VO2 (mvc-6918) | 0.6862 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6943 | 0.387 | 2 |
Na3MgAlSi7O18 (mp-686601) | 0.5949 | 0.053 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.5614 | 0.042 | 5 |
NaAlAsO4F (mp-14395) | 0.5937 | 0.000 | 5 |
CaMgAsO4F (mp-558016) | 0.5836 | 0.000 | 5 |
KNa3V2(MoO5)2 (mp-1099868) | 0.5652 | 0.090 | 5 |
Ca10Ti8NbAl(SiO5)10 (mp-693409) | 0.5115 | 0.004 | 6 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.4956 | 0.008 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.4966 | 0.006 | 6 |
Ca5TaTi3Al(SiO5)5 (mp-720394) | 0.5051 | 0.000 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.5125 | 0.007 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ge_d O |
Final Energy/Atom-6.5690 eV |
Corrected Energy-112.1275 eV
-112.1275 eV = -105.1046 eV (uncorrected energy) - 7.0229 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)