Final Magnetic Moment0.097 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-2.079 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2P2O7 + CuPO4 + VPO5 |
Band Gap0.000 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 MauguinPm [6] |
HallP 2y |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 200.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 229.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 277.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 324.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 194.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 237.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 172.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 190.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 149.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 57.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 237.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 259.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 333.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 324.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 143.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 172.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 259.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 190.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 287.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 190.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 200.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 200.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 259.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 324.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 258.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 194.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 332.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 285.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 333.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 142.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 64.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 190.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 324.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 229.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 332.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 287.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 315.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 285.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 333.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 143.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 143.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 200.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 200.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 315.7 |
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 |
---|---|---|---|
V2P3O10 (mp-540351) | 0.4107 | 0.116 | 3 |
Mn3(P2O7)2 (mp-694554) | 0.4368 | 0.162 | 3 |
Co2P3O10 (mp-25658) | 0.3915 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.4071 | 0.277 | 3 |
Ni2P3O10 (mp-25610) | 0.3824 | 0.052 | 3 |
LiMn3(PO4)4 (mp-762567) | 0.2360 | 0.060 | 4 |
Cu3Sb(PO4)4 (mp-780043) | 0.2405 | 0.072 | 4 |
V3Cu(PO4)4 (mp-775334) | 0.2074 | 0.062 | 4 |
TiCu(PO4)2 (mp-755864) | 0.2199 | 0.037 | 4 |
NbCu3(PO4)4 (mp-772046) | 0.1614 | 0.066 | 4 |
MnFeCo(PO4)3 (mp-764410) | 0.2862 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.2915 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.2605 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.2607 | 0.333 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.2992 | 0.025 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5798 | 0.257 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7489 | 0.030 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6702 | 0.331 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7297 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6705 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv Cu_pv P O |
Final Energy/Atom-6.6325 eV |
Corrected Energy-172.0995 eV
-172.0995 eV = -159.1809 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 1.6820 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)