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-2.593 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + CaWO4 + Ca3WO6 |
Band Gap1.768 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 154.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 57.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 128.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 247.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 214.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 294.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 289.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 168.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 214.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 168.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 336.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 247.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 340.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 216.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 185.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 289.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 168.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 84.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 294.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.1 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 186.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 126.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 294.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 294.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 126.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 186.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 216.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 289.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 128.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 186.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 259.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 263.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 247.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 155.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 261.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 316.2 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 247.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 168.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 316.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 173.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 299.8 |
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 |
---|---|---|---|
Y2V3O9 (mvc-14376) | 0.4989 | 0.093 | 3 |
Y2Cr3O9 (mvc-15234) | 0.5534 | 0.149 | 3 |
Nd9Ti10O30 (mp-532477) | 0.5248 | 0.024 | 3 |
Ca(WO3)2 (mvc-2131) | 0.5577 | 0.095 | 3 |
Ca(MoO3)2 (mvc-13363) | 0.5636 | 0.177 | 3 |
Ca3Co2(WO6)2 (mvc-13348) | 0.2668 | 0.124 | 4 |
Ca3Co2(TeO6)2 (mvc-12889) | 0.2777 | 0.179 | 4 |
Ca3Fe2(MoO6)2 (mvc-12764) | 0.2809 | 0.169 | 4 |
Ca2Nb2CoO9 (mvc-12286) | 0.3349 | 0.154 | 4 |
Ca3Ni2(WO6)2 (mvc-14936) | 0.2761 | 0.146 | 4 |
CaLa2Ti2Cr2O12 (mvc-13117) | 0.5001 | 0.131 | 5 |
Na9Sr2Nd9Ti20O60 (mp-694961) | 0.5409 | 0.000 | 5 |
CaNd2Ti2Mn2O12 (mvc-11950) | 0.3379 | 0.182 | 5 |
CaLa2Ti2Mn2O12 (mvc-14929) | 0.5286 | 0.132 | 5 |
Na3Ca2Ta3Ti2O15 (mp-677743) | 0.5619 | 0.011 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv W_pv O |
Final Energy/Atom-7.2832 eV |
Corrected Energy-158.8364 eV
Uncorrected energy = -138.3804 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -158.8364 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)