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-3.486 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.971 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 -1> | 157.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 218.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 228.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 263.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 260.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 329.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 197.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 304.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 329.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 260.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 218.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 250.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 260.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 291.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 152.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 197.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 218.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 313.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 260.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 347.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 347.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 250.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 315.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 304.1 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 236.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 250.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 313.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 304.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 218.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 260.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 263.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 263.8 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 228.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 313.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 250.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 175.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 304.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 315.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 228.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 304.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 260.7 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 263.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 217.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 203.4 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 116.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 65.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGe2O5 (mp-554678) | 0.5994 | 0.014 | 3 |
Na2Mo2O5 (mp-1099875) | 0.6482 | 0.131 | 3 |
MnSi2O5 (mp-19351) | 0.3495 | 0.103 | 3 |
CaGe2O5 (mp-3707) | 0.3514 | 0.006 | 3 |
In2PO5 (mp-31232) | 0.5797 | 0.000 | 3 |
CaFeSiO5 (mvc-3263) | 0.1250 | 0.062 | 4 |
CaTiGeO5 (mp-17784) | 0.2484 | 0.000 | 4 |
CaTiSiO5 (mp-6440) | 0.1294 | 0.000 | 4 |
NaVPO5 (mp-19291) | 0.3254 | 0.000 | 4 |
NaVAsO5 (mp-19621) | 0.3025 | 0.000 | 4 |
NaAlPO4F (mp-8678) | 0.2542 | 0.002 | 5 |
CaAlSiO4F (mp-6873) | 0.2826 | 0.029 | 5 |
NaAlAsO4F (mp-14395) | 0.3673 | 0.000 | 5 |
CaMgAsO4F (mp-558016) | 0.3664 | 0.000 | 5 |
CaMgAsO4F (mp-7035) | 0.3334 | 0.000 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.1795 | 0.000 | 6 |
Ca10Ti8NbAl(SiO5)10 (mp-693409) | 0.2116 | 0.004 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.1945 | 0.000 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.1943 | 0.073 | 6 |
NaCa9TaTi9(SiO5)10 (mp-705502) | 0.1994 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv Si O |
Final Energy/Atom-8.0551 eV |
Corrected Energy-271.8091 eV
-271.8091 eV = -257.7633 eV (uncorrected energy) - 14.0458 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)