Final Magnetic Moment0.214 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-2.511 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCr2O4 |
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 MauguinC2/m [12] |
Hall-C 2y |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 103.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 309.8 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 34.4 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 34.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 172.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 128.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 240.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 240.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 117.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 172.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 137.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 213.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 322.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 146.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 172.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 275.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 258.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 117.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 309.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 172.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 263.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 117.3 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 275.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 234.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 351.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 263.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 322.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 258.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 240.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 205.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 234.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 137.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 293.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 293.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 309.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 206.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 88.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 240.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 341.8 |
BN (mp-984) | <1 1 0> | <1 0 0> | 293.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 234.5 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 109.5 |
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 |
---|---|---|---|
CaV2O4 (mvc-12553) | 0.2407 | 0.121 | 3 |
Ca(NiO2)2 (mvc-7742) | 0.2445 | 0.356 | 3 |
Ca(MoO2)2 (mvc-7714) | 0.3354 | 0.129 | 3 |
Ca(CoO2)2 (mvc-7741) | 0.4322 | 0.320 | 3 |
Ca(FeO2)2 (mvc-8188) | 0.2924 | 0.535 | 3 |
Li6Mn2O5F2 (mp-767745) | 0.5932 | 0.076 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.5441 | 0.079 | 4 |
Li6V(OF)3 (mp-861486) | 0.5653 | 0.251 | 4 |
Li6Mn(OF)3 (mp-767028) | 0.5624 | 0.088 | 4 |
Li2MnOF3 (mp-765978) | 0.5731 | 0.076 | 4 |
Cr3N4 (mp-1014365) | 0.5486 | 0.268 | 2 |
Ti3N4 (mp-1080192) | 0.6573 | 0.100 | 2 |
In6Se7 (mp-567596) | 0.5406 | 0.042 | 2 |
In6S7 (mp-555853) | 0.5421 | 0.008 | 2 |
PbS (mp-1078696) | 0.6891 | 0.083 | 2 |
Li4Ti4V4NiO18 (mp-769451) | 0.7212 | 0.082 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.7413 | 0.092 | 5 |
Li4Ti2V3Cr4O18 (mp-775447) | 0.7468 | 0.084 | 5 |
Li4Ti3V2Cr4O18 (mp-776745) | 0.7356 | 0.092 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv O |
Final Energy/Atom-7.4271 eV |
Corrected Energy-117.6491 eV
-117.6491 eV = -103.9788 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 5.6183 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)