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-2.870 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.477 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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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 0> | <1 0 1> | 293.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 234.2 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 269.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 325.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 218.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 293.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 234.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 276.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 292.7 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 269.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 246.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 285.4 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 212.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 292.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 285.4 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 269.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 276.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 95.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 327.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 220.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 164.3 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 276.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 260.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 117.1 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 95.1 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 255.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 234.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 195.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 117.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 89.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 246.5 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 269.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 175.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 260.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 175.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 273.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 292.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 292.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 260.3 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 273.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 146.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 273.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 292.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 285.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 292.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 117.1 |
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 |
---|---|---|---|
Zr(PO3)4 (mp-559219) | 0.7294 | 0.009 | 3 |
LuP5O14 (mp-554113) | 0.7489 | 0.002 | 3 |
Zr(PO3)4 (mp-557909) | 0.6769 | 0.000 | 3 |
U(PO3)4 (mp-866825) | 0.7023 | 0.014 | 3 |
CaS3O10 (mp-1019581) | 0.7285 | 0.000 | 3 |
PrP2(HO)7 (mp-734771) | 0.6608 | 0.020 | 4 |
Ca2B3(HO)13 (mp-699451) | 0.6550 | 0.016 | 4 |
CaP2(H2O3)3 (mp-706278) | 0.6064 | 0.001 | 4 |
NdHS3O11 (mp-757886) | 0.4798 | 0.000 | 4 |
BaP2(HO4)2 (mp-707120) | 0.5862 | 0.111 | 4 |
K4LiH3(SO4)4 (mp-709186) | 0.6016 | 0.000 | 5 |
Rb4LiH3(SO4)4 (mp-709066) | 0.5051 | 0.001 | 5 |
Rb4LiH3(SO4)4 (mp-709885) | 0.5880 | 0.023 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6113 | 0.000 | 5 |
KErP4(H2O9)2 (mp-707511) | 0.6140 | 0.236 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sm_3 P H O |
Final Energy/Atom-7.1054 eV |
Corrected Energy-241.4192 eV
-241.4192 eV = -227.3734 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)