Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.283 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density5.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + PrCrO4 |
Band Gap0.117 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 323.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 258.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 346.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 242.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 140.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 344.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 143.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 49.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 315.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 346.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 121.2 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 148.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 70.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 148.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 121.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 247.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 99.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 161.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 282.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 202.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 40.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 202.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 171.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 200.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 161.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 255.8 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 57.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 161.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 202.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 282.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 121.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 242.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 143.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 148.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 315.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 323.3 |
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 |
---|---|---|---|
Pr(CoO3)2 (mvc-12903) | 0.2289 | 0.269 | 3 |
PrMn2O6 (mvc-14396) | 0.3142 | 0.200 | 3 |
Pr(NiO3)2 (mvc-14527) | 0.5157 | 0.475 | 3 |
PrTi2O6 (mvc-9263) | 0.3902 | 0.126 | 3 |
PrV2O6 (mvc-9634) | 0.3767 | 0.180 | 3 |
LaTiCrO6 (mvc-11948) | 0.3923 | 0.169 | 4 |
LaMnCrO6 (mvc-10014) | 0.4089 | 0.286 | 4 |
LaFeMoO6 (mvc-8986) | 0.4517 | 0.318 | 4 |
LaCrFeO6 (mvc-9006) | 0.2140 | 0.241 | 4 |
LaVFeO6 (mvc-8989) | 0.3998 | 0.247 | 4 |
Ta2O5 (mvc-4415) | 0.7447 | 0.006 | 2 |
Bi2O5 (mvc-4554) | 0.6760 | 0.224 | 2 |
Bi3O7 (mvc-9064) | 0.7264 | 0.141 | 2 |
CaLa2Mn2(FeO6)2 (mvc-10933) | 0.6158 | 0.163 | 5 |
CaLa2Ti2Mn2O12 (mvc-14929) | 0.5880 | 0.132 | 5 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.6015 | 0.053 | 5 |
TiNb2Zn(PbO3)4 (mp-684721) | 0.6083 | 0.059 | 5 |
BaLaMnRuO6 (mp-690567) | 0.6159 | 0.145 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Pr_3 Cr_pv O |
Final Energy/Atom-7.3428 eV |
Corrected Energy-148.6499 eV
-148.6499 eV = -132.1704 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)