Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.605 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrPO4 + NaCO3 |
Band Gap0.158 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 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 348.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 210.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 157.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 210.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 242.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 154.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 262.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 52.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 116.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 116.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 52.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 282.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 210.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 210.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 193.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 309.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 154.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 195.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 210.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 232.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 242.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 242.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 326.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 130.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 326.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 348.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 193.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 211.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 210.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 211.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 193.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 157.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 77.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 157.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 211.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 141.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 70.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 309.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 105.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 195.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 262.7 |
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 |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.6929 | 0.000 | 3 |
Sn2PCO6 (mp-559291) | 0.6249 | 0.028 | 4 |
CaGaBO4 (mp-557855) | 0.7031 | 0.000 | 4 |
CaAlBO4 (mp-559759) | 0.6672 | 0.000 | 4 |
K6Be4C6O19 (mp-555866) | 0.6720 | 0.000 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.7320 | 0.086 | 4 |
LiCePCO7 (mp-768198) | 0.4714 | 0.070 | 5 |
LiBiCSO7 (mp-770759) | 0.3254 | 0.063 | 5 |
NaBiPCO7 (mp-768122) | 0.3981 | 0.070 | 5 |
KPrPCO7 (mp-755031) | 0.3519 | 0.083 | 5 |
NaNdPCO7 (mp-767688) | 0.0849 | 0.095 | 5 |
KLiMnPCO7 (mp-764256) | 0.6002 | 0.000 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5219 | 0.000 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.6479 | 0.016 | 6 |
VPH6C2N3O7 (mp-743915) | 0.6073 | 0.100 | 6 |
KLi2MnPCO7 (mp-764310) | 0.6317 | 0.070 | 6 |
CdRe2H16C4S4(NO)8 (mp-733747) | 0.7441 | 0.089 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Pr_3 P C O |
Final Energy/Atom-7.1918 eV |
Corrected Energy-168.0510 eV
-168.0510 eV = -158.2189 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)