Final Magnetic Moment0.001 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-2.889 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.215 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTi4(PO4)6 + Ca2P2O7 + TiO2 + P |
Band Gap0.326 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 289.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 206.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 144.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 218.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 144.6 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 256.2 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 192.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 304.5 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 134.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 172.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 305.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 289.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 123.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 304.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 192.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 206.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 287.7 |
KCl (mp-23193) | <1 0 0> | <1 -1 0> | 320.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 305.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 296.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 320.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 230.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 268.5 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 304.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 268.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 192.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 287.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 115.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 305.9 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 249.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 241.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 349.6 |
CdS (mp-672) | <1 1 0> | <1 -1 -1> | 201.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 262.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 289.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 165.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 247.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 182.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 144.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 289.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 337.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 206.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 165.2 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 337.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 -1 0> | 256.2 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 64.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.7 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 173.3 |
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 |
---|---|---|---|
V3(P2O7)2 (mp-32416) | 0.5628 | 0.032 | 3 |
NaPO3 (mp-864891) | 0.5917 | 0.002 | 3 |
V3(P2O7)2 (mvc-15147) | 0.5823 | 0.032 | 3 |
Si2Sn2O7 (mp-769046) | 0.4339 | 0.086 | 3 |
In2PO5 (mp-31232) | 0.5962 | 0.000 | 3 |
CaFeP2O7 (mvc-5578) | 0.1253 | 0.000 | 4 |
CaVP2O7 (mvc-5422) | 0.1404 | 0.003 | 4 |
CaCoP2O7 (mvc-15045) | 0.1312 | 0.008 | 4 |
CaNiP2O7 (mvc-12078) | 0.1392 | 0.006 | 4 |
CaNiP2O7 (mp-19057) | 0.1389 | 0.006 | 4 |
K2Mn2P2O7F2 (mp-566013) | 0.5702 | 0.000 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.5522 | 0.027 | 5 |
Na2ZrCo(P2O7)2 (mp-19187) | 0.5378 | 0.028 | 5 |
CaNiSbP2O9 (mvc-8629) | 0.5508 | 0.075 | 5 |
CaNiBiP2O9 (mvc-8742) | 0.5698 | 0.063 | 5 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.6922 | 0.007 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.5428 | 0.000 | 6 |
NaCa8SmTi10(SiO5)10 (mp-705853) | 0.7021 | 0.002 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6923 | 0.021 | 6 |
NaInBP2HO9 (mp-757312) | 0.6919 | 0.013 | 6 |
Na2Ca4ZrNbSi4O17F (mp-6903) | 0.7385 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6395 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ti_pv P O |
Final Energy/Atom-7.4750 eV |
Corrected Energy-174.2829 eV
-174.2829 eV = -164.4509 eV (uncorrected energy) - 9.8321 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)