Final Magnetic Moment0.949 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-2.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnP2O7 + CuO |
Band Gap0.200 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/m [11] |
Hall-P 2yb |
Point Group2/m |
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> | <1 1 0> | 237.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 30.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 174.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 211.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 332.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 302.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 199.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 211.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 60.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 249.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 332.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 211.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 249.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 332.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 249.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 181.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 211.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 241.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 199.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 207.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 332.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 332.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 302.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 302.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 302.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 302.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 348.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 302.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 306.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 149.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 241.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 332.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 332.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 183.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 183.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 332.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 332.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 332.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 362.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 211.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 302.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 211.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 348.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 249.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 90.6 |
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 |
---|---|---|---|
NiAsO4 (mp-635257) | 0.4797 | 0.148 | 3 |
MnAsO4 (mp-543097) | 0.5032 | 0.031 | 3 |
MnCrO4 (mp-780641) | 0.5038 | 0.104 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.4431 | 0.162 | 3 |
Ni2P3O10 (mp-25610) | 0.5018 | 0.052 | 3 |
CuSb(PO4)2 (mp-755148) | 0.2167 | 0.074 | 4 |
Cu3Sb(PO4)4 (mp-780043) | 0.2017 | 0.072 | 4 |
CrCu(PO4)2 (mp-868653) | 0.1769 | 0.037 | 4 |
Cr3Cu(PO4)4 (mp-773405) | 0.2905 | 0.051 | 4 |
CrCu3(PO4)4 (mp-772002) | 0.2071 | 0.057 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.3480 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.3945 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.3965 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.3623 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.4114 | 0.333 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6619 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.7453 | 0.331 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7220 | 0.008 | 6 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7427 | 0.230 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Sn_d P O |
Final Energy/Atom-6.6422 eV |
Corrected Energy-170.6500 eV
-170.6500 eV = -159.4134 eV (uncorrected energy) - 11.2366 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)