Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.355 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.694 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 MauguinCc [9] |
HallC 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 291.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 102.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 166.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 122.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 151.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 166.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 125.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 166.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 291.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 291.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 250.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 166.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 218.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 122.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 102.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 151.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 102.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 122.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.1 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 145.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 244.7 |
C (mp-66) | <1 0 0> | <1 0 1> | 166.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 125.4 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 151.6 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 291.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 125.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 122.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 204.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 291.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 291.1 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 291.1 |
Si (mp-149) | <1 1 0> | <0 1 0> | 291.1 |
Si (mp-149) | <1 1 1> | <1 0 0> | 102.1 |
C (mp-48) | <1 0 0> | <0 1 0> | 291.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 102.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 218.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 244.7 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 218.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 122.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 218.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 250.8 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 291.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 122.3 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 291.1 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 291.1 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 166.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 218.3 |
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 |
---|---|---|---|
Cr(PO3)2 (mp-775457) | 0.5562 | 0.574 | 3 |
Fe(PO3)3 (mp-697756) | 0.5600 | 0.045 | 3 |
CuP4O11 (mp-505436) | 0.5735 | 0.004 | 3 |
Co(PO3)3 (mp-31564) | 0.5577 | 0.113 | 3 |
CuP4O11 (mp-572156) | 0.5725 | 0.004 | 3 |
Li2Cr(PO3)4 (mp-774367) | 0.3981 | 0.163 | 4 |
LiSb2P5O16 (mp-684104) | 0.4026 | 0.048 | 4 |
NaCu(PO3)4 (mp-776597) | 0.3752 | 0.000 | 4 |
Cd2Si(P2O7)2 (mp-757428) | 0.3942 | 0.040 | 4 |
LiCu(PO3)4 (mp-757306) | 0.4741 | 0.013 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.6871 | 0.087 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.6722 | 0.056 | 5 |
KEu2Si4O10F (mp-561529) | 0.7048 | 0.000 | 5 |
NaCaGaSi2O7 (mp-698690) | 0.7481 | 0.666 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.7393 | 0.020 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.7221 eV |
Corrected Energy-258.8502 eV
-258.8502 eV = -241.9952 eV (uncorrected energy) - 16.8550 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)