Final Magnetic Moment2.000 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-2.698 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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 ToCrPO4 + Sr2P2O7 + O2 |
Band Gap0.105 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 159.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 195.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 200.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 315.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 150.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 298.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 307.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 99.4 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 319.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 117.0 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 149.1 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 271.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 200.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 298.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 195.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 195.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 251.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 150.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 273.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 123.1 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 299.6 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 319.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 306.2 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 348.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 99.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 160.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 248.5 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 67.8 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 248.5 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 224.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 200.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 298.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 184.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 298.8 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 299.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 157.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 240.0 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 224.7 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 -1> | 239.7 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 67.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 198.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 195.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.0 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 307.6 |
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 |
---|---|---|---|
Bi5(PO4)6 (mp-673116) | 0.7346 | 0.135 | 3 |
AlTeI7 (mp-29407) | 0.7416 | 0.000 | 3 |
ReBiO5 (mvc-8758) | 0.6892 | 0.060 | 3 |
BiWO5 (mvc-9129) | 0.7465 | 0.277 | 3 |
AsWO5 (mvc-5992) | 0.6400 | 0.218 | 3 |
SrNi(PO4)2 (mvc-15098) | 0.3210 | 0.149 | 4 |
SrSn(PO4)2 (mvc-2773) | 0.4610 | 0.120 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.4505 | 0.091 | 4 |
SrMn(PO4)2 (mvc-3015) | 0.3068 | 0.068 | 4 |
SrFe(PO4)2 (mvc-3031) | 0.4163 | 0.103 | 4 |
LiFePH2O5 (mp-778919) | 0.6213 | 0.099 | 5 |
KNaP2H2O7 (mp-504943) | 0.5937 | 0.022 | 5 |
LiMnPH2O5 (mp-850427) | 0.5964 | 0.089 | 5 |
LiMnPH2O5 (mp-780882) | 0.5545 | 0.086 | 5 |
KMnPH2O5 (mp-25048) | 0.6345 | 0.014 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.7270 | 0.017 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Sr_sv Cr_pv P O |
Final Energy/Atom-7.2080 eV |
Corrected Energy-188.2554 eV
-188.2554 eV = -172.9928 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 4.0260 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)