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-2.632 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density2.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKCO3 + PrPO4 |
Band Gap0.111 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 334.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 208.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 242.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 227.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 334.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 220.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 334.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 181.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 334.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 302.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 227.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 334.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 212.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 167.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 292.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 292.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 291.4 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 291.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 334.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 227.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 125.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 121.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 227.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 208.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 60.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 220.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 227.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 291.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 334.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 125.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 303.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 227.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 73.6 |
Al (mp-134) | <1 0 0> | <1 1 1> | 212.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 167.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 292.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 292.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 294.3 |
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 |
---|---|---|---|
Hg2SeO5 (mp-30123) | 0.7444 | 0.000 | 3 |
ReHg2O5 (mp-667291) | 0.7491 | 0.000 | 3 |
Sn2PCO6 (mp-559291) | 0.7183 | 0.028 | 4 |
CaGaBO4 (mp-557855) | 0.7146 | 0.000 | 4 |
Al2Si2H4O9 (mp-541152) | 0.7469 | 0.013 | 4 |
K6Be4C6O19 (mp-555866) | 0.7255 | 0.000 | 4 |
LiSn10(PO4)7 (mp-765193) | 0.6736 | 0.086 | 4 |
NaPrPCO7 (mp-767717) | 0.3519 | 0.100 | 5 |
LiBiCSO7 (mp-770759) | 0.4435 | 0.063 | 5 |
NaBiPCO7 (mp-768122) | 0.3259 | 0.070 | 5 |
NaBiAsCO7 (mp-768996) | 0.4308 | 0.070 | 5 |
NaNdPCO7 (mp-767688) | 0.3974 | 0.095 | 5 |
Na3LiCuPCO7 (mp-775936) | 0.6613 | 0.093 | 6 |
NaLiMnPCO7 (mp-763833) | 0.5789 | 0.062 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.4773 | 0.016 | 6 |
VPH6C2N3O7 (mp-743915) | 0.5710 | 0.100 | 6 |
CuP2H8CN2O5 (mp-24145) | 0.6402 | 0.288 | 6 |
CdRe2H16C4S4(NO)8 (mp-733747) | 0.6275 | 0.089 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Pr_3 P C O |
Final Energy/Atom-7.2004 eV |
Corrected Energy-168.2398 eV
-168.2398 eV = -158.4078 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)