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 OrderingAFM |
Formation Energy / Atom-2.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr(PO3)3 + CrPO4 + Ca2P2O7 |
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 MauguinP1 [1] |
HallP 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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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) | <1 0 1> | <1 -1 1> | 122.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 333.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 227.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 135.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 189.8 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 183.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 271.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 175.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 311.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 226.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 271.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 316.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 222.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 300.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 175.4 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 203.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 135.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 226.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 311.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 240.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 174.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 226.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 189.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 233.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 151.8 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 263.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 -1> | 263.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 263.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 135.7 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 227.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 300.6 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 226.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 271.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 226.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 311.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 333.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 227.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 45.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 135.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 316.6 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 1> | 244.6 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 300.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 203.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 227.7 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 263.1 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 152.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 318.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 316.6 |
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 |
---|---|---|---|
MnP2O7 (mp-697788) | 0.6473 | 0.121 | 3 |
CoP2O7 (mp-697814) | 0.5947 | 0.101 | 3 |
MnAs2O7 (mvc-8045) | 0.6376 | 0.131 | 3 |
FeAs2O7 (mvc-8010) | 0.6420 | 0.141 | 3 |
Fe3(PO4)4 (mp-31810) | 0.6375 | 0.168 | 3 |
CaCoP2O7 (mvc-6941) | 0.4698 | 0.010 | 4 |
CaNiP2O7 (mvc-6949) | 0.4206 | 0.016 | 4 |
CaFeP2O7 (mvc-6954) | 0.4945 | 0.011 | 4 |
MgSnP2O7 (mvc-980) | 0.3820 | 0.030 | 4 |
ZnSnP2O7 (mvc-1065) | 0.3922 | 0.039 | 4 |
KNaFe(Si2O5)2 (mp-19130) | 0.5411 | 0.000 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.5770 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv P O |
Final Energy/Atom-7.3750 eV |
Corrected Energy-168.7324 eV
-168.7324 eV = -154.8743 eV (uncorrected energy) - 9.8321 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)