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-2.883 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.939 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 0 0> | 240.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 182.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 228.1 |
GaN (mp-804) | <1 1 1> | <1 -1 -1> | 272.7 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 248.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 319.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 310.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 273.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 211.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 182.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 273.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 305.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 343.4 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 204.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 190.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 190.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 190.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 228.1 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 204.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 186.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 268.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 190.8 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 1> | 248.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 310.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 310.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 190.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 124.3 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 136.4 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 264.6 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 310.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 228.1 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 221.3 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 317.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 316.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 267.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 144.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 152.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 267.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 343.4 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 211.7 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 221.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 305.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 305.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 343.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 309.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 136.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 289.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 221.3 |
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 |
---|---|---|---|
Sn2P2O7 (mp-767134) | 0.5676 | 0.034 | 3 |
Sn2P3O10 (mp-26944) | 0.4796 | 0.079 | 3 |
Na2Si2O5 (mp-554383) | 0.4975 | 0.003 | 3 |
MgTe2O7 (mvc-6996) | 0.5755 | 0.249 | 3 |
Hg3(PO4)2 (mp-12199) | 0.5766 | 0.000 | 3 |
CaTiP2O7 (mvc-6636) | 0.3498 | 0.206 | 4 |
CaCuP2O7 (mvc-6638) | 0.3145 | 0.001 | 4 |
CaCoP2O7 (mvc-6941) | 0.3860 | 0.009 | 4 |
CaNiP2O7 (mvc-6949) | 0.4021 | 0.010 | 4 |
CaCrP2O7 (mvc-11955) | 0.0404 | 0.000 | 4 |
Rb2Cu3H2S3O14 (mp-697969) | 0.6973 | 0.250 | 5 |
Li2FeP2HO8 (mp-705456) | 0.6785 | 0.305 | 5 |
KNaFe(Si2O5)2 (mp-19130) | 0.6802 | 0.082 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.6644 | 0.178 | 5 |
Na2Al2Si3(HO3)4 (mp-510599) | 0.6950 | 0.565 | 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-7.4458 eV |
Corrected Energy-354.8477 eV
Uncorrected energy = -327.6157 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -354.8477 eV
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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)