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-2.460 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.579 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/c [15] |
Hall-C 2yc |
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 0> | 51.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 222.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 75.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 120.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 256.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 51.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 205.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 334.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 256.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 289.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 151.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 256.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 205.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 278.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 256.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 334.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 256.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 120.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 289.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 222.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 222.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 303.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 278.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 256.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 240.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 227.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 193.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 256.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 120.2 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 292.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 222.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 278.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 278.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 334.4 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 224.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 289.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 256.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 278.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 167.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 278.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 256.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 167.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 256.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 256.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 120.2 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 154.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 222.9 |
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 |
---|---|---|---|
LiBeH3 (mp-977298) | 0.4195 | 0.018 | 3 |
LaMoN3 (mp-989631) | 0.5513 | 0.000 | 3 |
SrTcN3 (mp-989627) | 0.5791 | 0.000 | 3 |
MgSiO3 (mp-644879) | 0.5740 | 0.069 | 3 |
CdGe2O5 (mp-7762) | 0.5683 | 0.013 | 3 |
CaNi(GeO3)2 (mvc-8346) | 0.1785 | 0.000 | 4 |
CaCo(GeO3)2 (mvc-8355) | 0.1603 | 0.000 | 4 |
CaV(GeO3)2 (mvc-8419) | 0.0775 | 0.015 | 4 |
CaFe(GeO3)2 (mvc-8643) | 0.0759 | 0.000 | 4 |
CaZn(GeO3)2 (mp-12326) | 0.1700 | 0.017 | 4 |
CaScAlSiO6 (mp-39167) | 0.4883 | 0.000 | 5 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.5108 | 0.017 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.4010 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.4659 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.4253 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.3909 | 0.031 | 6 |
NaCa3ScZn3(SiO3)8 (mp-693463) | 0.3998 | 0.029 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.4004 | 0.036 | 6 |
NaCa2ScZn2(SiO3)6 (mp-534778) | 0.4008 | 0.025 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.4085 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ca_sv Mn_pv Ge_d O |
Final Energy/Atom-6.8790 eV |
Corrected Energy-149.1606 eV
Uncorrected energy = -137.5806 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
Corrected energy = -149.1606 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)